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Publications

Researchers have intensively used VLifeMDS for diverse applications to pursue their discovery endeavors. Many of these works have been published in journals, magazines and other print & electronic media.

Some of the unique methods available in VLifeMDS have also been published in reputed international scientific journals. The VLife team has also presented its work and methodologies in international conferences and seminars.

Please use the citations below to cite VLifeMDS.
VLifeMDS: Molecular Design Suite, VLife Sciences Technologies Pvt. Ltd., Pune, India, 2010 (www.vlifesciences.com).

Research publications

2011

2010

2009

2008

Prior to 2008

VLifeMDS citations in patents

Compositions for enhancing memory and methods therefor
Publication Date: 30.03.2006 (WO/2006/034196)
Publication Date:03/23/2006 United States Patent 20060063707

Isoflavonoid analogs and their metal complexes as anti-cancer agents
Publication Date:05/31/2007
United States Patent 20070122843

Molecule fragmentation scheme and method for designing new molecules
Publication Date:24/07/2008 (WO2008/087658)

2011

Research publications

Arijit Basu, Barij N. Sinha, Philipp Saiko, Geraldine Graser and Thomas Szekeres,
"N-Hydroxy-N'-aminoguanidines as anti-cancer lead molecule: QSAR, synthesis and biological evaluation",
Bioorganic & Medicinal Chemistry Letters,21(11),3324-3328, (2011)
doi:10.1016/j.bmcl.2011.04.009

Trupti S. Chitre, Kailash G. Bothara, Shashikant V. Bhandari, Rajeshwar R. Jalnapurkar, Muthu K. Kathiravan,
"Pharmacophore optimization and design of competitive inhibitors of Thymidine Monophosphate Kinase through molecular modeling studies",
Chemical Biology & Drug Design, (2011)
doi:10.1111/j.1747-0285.2011.01200.x

Nitendra K. Sahu, Sadhana Shahi, Mukesh C. Sharma, D. V. Kohli,
"QSAR studies on imidazopyridazine derivatives as PfPK7 inhibitors",
Molecular Simulation, 37(9),752-765, (2011)

S. K. Bansal, B. N. Sinha and R. L. Khosa,
"QSAR and docking-based computational chemistry approach to novel GABA-AT inhibitors: kNN-MFA-based 3DQSAR model for phenyl-substituted analogs of ß-phenylethylidene hydrazine",
Medicinal Chemistry Research,20(5),549-553, (2011)

Shanmugam Hemaiswarya, Rohini Soudaminikkutty, Mohana Lakshmi Narasumani and Mukesh Doble,
"Phenylpropanoids inhibit protofilament formation of Escherichia coli cell division protein (FtsZ)",
Journal of Medical Microbiology, (2011)
doi:10.1099/jmm.0.030536-0

N.S. Hari Narayana Moorthy, Maria J. Ramos, and Pedro A. Fernandes,
"Topological, hydrophobicity, and other descriptors on a-glucosidase inhibition: a QSAR study on xanthone
derivatives",
Journal of Enzyme Inhibition and Medicinal Chemistry, (2011)
doi:10.3109/14756366.2010.549089

Andreia Palmeira, Freddy Rodrigues, Emília Sousa, Madalena Pinto, M. Helena Vasconcelos, Miguel X. Fernandes,
"New uses for old drugs: pharmacophore-based screening for the discovery of P-glycoprotein inhibitors",
Chemical Biology and Drug Design, (2011)
doi:10.1111/j.1747-0285.2011.01089.x

Sisir Nandi and Manish C. Bagchi,
"In silico design of potent EGFR kinase inhibitors using combinatorial libraries",
Molecular Simulation,37(3),196–209, (2011)

Obdulia Rabal,Manuel Urbano-Cuadrado,Julen Oyarzabal,
"Computational medicinal chemistry in fragment-based drug discovery: what, how and when",
Future Med. Chem., 3(1), 95–134, (2011)

S. Hari Narayana Moorthy, N.; J. Ramos, Maria; A. Fernandes, Pedro
"QSAR Analysis of Isosteviol Derivatives as a-Glucosidase Inhibitors with Element Count and Other Descriptors",
Letters in Drug Design & Discovery,8(1),14-25, (2011)

Ramesh L. Sawant, Varsha I. Sarode, Ganesh D. Jadhav and Jyoti B. Wadekar,
"Synthesis, molecular docking, and cardioprotective activity of 2-methylthio-1,4-dihydropyrimidines",
Medicinal Chemistry Research, (2011)
doi: 10.1007/s00044-011-9700-7

Rajesh Sharma, Debadash Panigrahi and Ganesh Prasad Mishra,
"QSAR studies of 7-methyljuglone derivatives as antitubercular agents",
Medicinal Chemistry Research, (2011)
doi: 10.1007/s00044-011-9731-0

P. B. Choudhari and M. S. Bhatia,
"3D QSAR, docking studies, and pharmacophore modeling of selected factor Xa inhibitors",
Medicinal Chemistry Research, (2011)
doi: 10.1007/s00044-011-9663-8

Shailesh V. Jain, Kamlendra S. Bhadoriya and Sanjaykumar B. Bar,
"QSAR and flexible docking studies of some of some aldose reductase inhibitors obtained from natural origin",
Medicinal Chemistry Research, (2011)
doi: 10.1007/s00044-011-9681-6

Deepak Singla, Meenakshi Anurag, Debasis Dash and Gajendra P.S. Raghava,
"A Web Server for Predicting Inhibitors against Bacterial Target GlmU Protein",
BMC Pharmacology, (2011)
doi: 10.1186/1471-2210-11-5

Mukesh C. Sharma and D.V. Kohli,
"QSAR Studies of a series of angiotensin II receptor substituted benzimidazole bearing acidic heterocycles derivatives",
ournal of Saudi Chemical Society, (2011)
doi: 10.1016/j.jscs.2011.08.005

Mukesh C. Sharma and D.V. Kohli,
"QSAR Analysis of imidazo[4, 5-b] pyridine substituted a-Phenoxyphenylacetic acids as Angiotensin II AT1 Receptor Antagonists",
Journal of Saudi Chemical Society, (2011)
doi: 10.1016/j.jscs.2011.07.013

S. K. Jain, S. Vishwakarma and P. Nayak,
"3D QSAR Analysis on Pyrrolidine Derivatives as DPP IV Inhibitors",
International Journal of Research in Pharmaceutical and Biomedical Sciences,2(3),1021-1032, (2011)

Mukesh Chandra Sharma and Dharm Veer Kohli,
"3D QSAR Studies on a Series Of Sulfonylcarbamate Isostere Derivatives as Non-Peptide Angiotensin II Receptor Antagonists: kNNMFA Method",
American-Eurasian Journal of Scientifc Research,6(2),64-70, (2011)

Mukesh Chandra Sharma and Dharm Veer Kohli,
"3D Qsar Studies on a series Of-[(1-Benzyl-1H-Imidazol-5-yl)-alkyl]-Amino Derivatives as Angiotensin
II AT1,Antagonists",
American-Eurasian Journal of Scientifc Research,6(2),79-84, (2011)

Sanmati K. Jain, Sarthak Rout and Amita Jaiswal,
"Conventional QSAR analysis on 2-cyano-4-fluoro-1-thiovalylpyrrolidine analogues as dipeptidyl peptidase-IV inhibitors",
Der Pharmacia Sinica, 2(3),20-30, (2011)

Mukesh C. Sharma,D.V. Kohli,
"QSAR studies on substituted benzimidazoles as angiotensin II receptor antagonists: kNN-MFA approach",
Arabian Journal of Chemistry, (2011)
doi: 10.1016/j.arabjc.2011.05.015

Mukesh Chandra Sharma and Dharm Veer Kohli,
"3D QSAR Approch on Substituted Isoxazolidines Derivatives as Angiotensin II Receptor Antagonist",
American-Eurasian Journal of Toxicological Sciences,3(2),85-91, (2011)

Raj K. Prasad and Rajesh Sharma,
"2D QSAR Analysis of Pyrazinecarboxamides derivatives as an herbicidal agent",
J. Comput. Method. Mol. Design,1(1),7-13, (2011)

A.K. Pathak, Satish K. Sarankar, Parul Mehta,
"Two dimensional QSAR study of novel 2-(4-methyl sulfonylphenyl) pyrimidine derivatives as highly potent and specific COX-2 inhibitors",
Journal of Pharmacy Research,4(6),1592-1595, (2011)

Harish Pandey, Parul Mehta, A.K.Pathak, Himesh Soni,
"2D-QSAR study of 4-(4-alkoxylphenyl)-3-ethyl-4H-1,2,4-triazoles as open-chain analogues of 7-alkoxyl-4,5-dihydro[1,2,4]triazolo[4,3-a] quinolines",
Journal of Pharmacy Research,4(5),1349-1352, (2011)

Mukesh C. Sharma, and D.V. Kohli,
"Insight into the structural requirement of substituted quinazolinone biphenyl acylsulfonamides derivatives as Angiotensin II AT1 receptor antagonist: 2D and 3D QSAR approach",
Journal of Saudi Chemical Society, (2011)
doi: 10.1016/j.jscs.2011.05.011

Mukesh C. Sharma,Smita Sharma, Nitendra K. Sahu and D.V. Kohli,
"QSAR studies of some substituted imidazolinones angiotensin II receptor antagonists using Partial Least Squares Regression (PLSR) method based feature selection",
Journal of Saudi Chemical Society, (2011)
doi: 10.1016/j.jscs.2011.03.012

Mukesh C. Sharma and D.V. Kohli,
"An approach to design antihypertensive agents by 2D QSAR studies on series of substituted benzimidazoles derivatives as angiotensin II receptor antagonists",
Arabian Journal of Chemistry, (2011)
doi: 10.1016/j.arabjc.2011.04.016

Mukesh Chandra Sharma and Dharm Veer Kohli,
"Predicting Alkylbenzimidazole Derivatives as Angiotensin II Receptor Antagonists: 3d Qsar by kNN-MFA Approach",
Advances in Biological Research, 5(3),161-169, (2011)

Mukesh Chandra Sharma and Dharm Veer Kohli,
"3D QSAR Studies of Substituted-4(3H) Quinazolinones Derivatives as Angiotensin II Receptor Antagonists",
European Journal of Applied sciences, 3(1),15-23, (2011)

Mukesh Chandra Sharma and Dharm Veer Kohli,
"QSAR Study on Sulfonylcarbamare Derivatives: An Insight into the structural Requirement for the Angiotensin II receptor Antagonist",
European Journal of Applied sciences, 3(1),09-14, (2011)

Malleshappa N. Noolvi and Harun M. Patel,
"A comparative QSAR analysis and molecular docking studies of quinazoline derivatives as tyrosine kinase (EGFR) inhibitors: A rational approach to anticancer drug design",
Journal of Saudi Chemical Society, (2011)
doi: 10.1016/j.jscs.2011.04.017

Mukesh Chandra Sharma, Dharm Veer Kohli,
"Exploration of Quantitative Structure Activity Relationship Studies on a Series of Substituted Quinazolinones as Angiotensin II AT1 Receptor Anagonists",
World Applied Sciences Journal, 12(11),2111-2119, (2011)

N. Noolvi, Malleshappa; M. Patel, Harun; Bhardwaj, Varun,
"A Comparative QSAR Analysis of Quinazoline Analogues as Tyrosine Kinase (erbB-2) Inhibitors",
Medicinal Chemistry,7(3),200-212, (2011)

Ramesh L. Sawant, Ganesh K. Dhikale, Sanket D. Hadawale and Prashant D. Lanke,
"3D–QSAR analysis of 5–cyano–6–aryl–2–thiouracil as inhibitors of Hepatitis C viral NS5B RNA–dependent RNA polymerase",
Der Pharma Chemica,3(2),88-95, (2011)

Ramesh L. Sawant, Jyoti B. Wadekar, Prashant d. Lanke,
"QSAR Analysis of Structurally Similar Antitubercular Isatin Analogues",
Lat. Am. J. Pharm. 30 (4), 773-80, (2011)

Malleshappa N. Noolvi, Harun M. Patel and Varun Bhardwaj,
"An Approach to Design Anticancer Agents by 2D QSAR Studies on a Series of Quinazoline Analogues as Tyrosine Kinase (erbB-2) Inhibitors",
Medicinal Chemistry,7(1), (2011)

Shishir Kumar Gupta, Lokesh Baweja, Deepak Gurbani, Alok Pandey, Alok Dhawan,
"Interaction of C60 Fullerene with the Proteins Involved in DNA Mismatch Repair Pathway",
Journal of Biomedical Nanotechnology,7(1), 179-180, (2011)

Lokesh Baweja, Deepak Gurbani, Rishi Shanker, Alok K. Pandey, V. Subramanian, and Alok Dhawan,
"C60-Fullerene Binds with the ATP Binding Domain of Human DNA Topoiosmerase II Alpha",
Journal of Biomedical Nanotechnology,7, 177-178, (2011)

K. Venkateswara Swamy, Supriya Kore, Rachna Pandey,Madhukar Khetmalas,
"Extraction, Isolation, Molecular Modeling and Optimization ofAntimicrobial Agents from Coriandrum sativum",
Current Trends in Biotechnology and Pharmacy, 4(5), 1033-1033, (2011)

Solanki N. I., Savjani J. K. , Dakhara Sanjay L., Sanghani G. G.,
"QSAR study of some new 1-tolyl-3-aryl-4-methylimidazole-2-thiones as antifungal agents",
Inventi Rapid: Med Chem,2(1), (2011)

Kalpana Prajapati, Sameer Singh, A K Pathak, P Mehta,
"QSAR analysis on some 8-methoxy quinoline derivatives as H37RV (MTB) inhibitors",
International Journal of ChemTech Research,193),408-422, (2011)

Chitre T. S. and Bothara K. G.,
"Pyrimidinedione: Pharmacophore Optimization of Selective Thymidine Monophosphate Kinase inhibitors using Group QSAR Studies as Potential Antitubercular agents",
Journal of Chemical and Pharmaceutical Research,3(2),479-488, (2011)

Sanmati K. Jain, S. Mallick, R. Dubey, S. Nag and A. Yadav,
"2D-QSAR analysis on 4-Flouro-2-Cyanopyrrolidine derivatives as DPP-IV Inhibitors",
J. Comput. Method. Mol. Design,1(1),14-25, (2011)

Raj K. Prasad and Rajesh Sharma,
"2D QSAR Analysis of Pyrazinecarboxamides derivatives as an herbicidal agent",
J. Comput. Method. Mol. Design, 1 (1),7-13, (2011)

2010

Research publications

Derseree Archary,Michelle L. Gordon,Taryn N. Green,Hoosen M. Coovadia,Philip J.R. Goulder,Thumbi Ndung'u,
"HIV-1 subtype C envelope characteristics associated with divergent rates of chronic disease progression",
Retrovirology, (2010)
doi:10.1186/1742-4690-7-92.

Aarti Garg, Rupinder Tewari, Gajendra PS Raghava,
"Virtual Screening of potential drug-like inhibitors against Lysine/DAP pathway of Mycobacterium tuberculosis",
BMC Bioinformatics,11(Suppl 1), (2010)
doi:10.1186/1471-2105-11-S1-S53

Andreia Palmeira, Freddy Rodrigues, Emília Sousa,Madalena Pinto,M. Helena Vasconcelos,Miguel X. Fernandes,
"Pharmacophore-Based Screening as a Clue for the Discovery of New P-Glycoprotein Inhibitors",
Advances in Bioinformatics,Springer Berlin / Heidelberg,175-180, (2010)
doi: 10.1007/978-3-642-13214-8_23

Vidya Pawar, Deepak Lokwani, Shashikant Bhandari,Debashis Mitra, Sudeep Sabde, Kailash Bothara , Ashwini Madgulkar
"Design of potential reverse transcriptase inhibitor containing Isatin nucleus using molecular modeling studies",
Bioorganic & Medicinal Chemistry, 18(9), 3198-3211, (2010)
doi:10.1016/j.bmc.2010.03.030

Rajeev K Singla, Varadaraj Bhat,
"QSAR model for predicting the fungicidal action of 1,2,4-triazole derivatives against Candida albicans",
Journal of Enzyme Inhibition and Medicinal Chemistry, (2010)
doi: 10.3109/14756360903524296

Deepak Lokwani, Shashikant Bhandari, Radha Pujari, Padma Shastri, Ganesh shelke, Vidya Pawar,
"Use of Quantitative Structure–Activity Relationship (QSAR) and ADMET prediction studies as screening methods for design of benzyl urea derivatives for anti-cancer activity",
Journal of Enzyme Inhibition and Medicinal Chemistry, (2010)
doi: 10.3109/14756366.2010.506437

Sivakumar P.M., Kumar V., Seenivasan S.P., Mohanapriya J.,Doble M,
"Anti tubercular activity of chalcones - Experimental and QSAR studies",
Advances in Biomedical Research.,WSEAS Press, University of Cambridge, UK, p. 168-172, (2010)

Keshari Kishore Jha, Abdul Samad, Yatendra Kumar, Mohd. Shaharyar, Ratan Lal Khosa, Jainendra Jain, Vikash kumar and Priyanka Singh,
"Design, Synthesis and Biological Evaluation of 1, 3, 4-oxadiazole Derivatives",
European Journal of Medicinal Chemistry, (2010)
doi:10.1016/j.ejmech.2010.08.003

Hemal A. Bhuva,Suvarna G. Kini,
"Synthesis, anticancer activity and docking of some substituted benzothiazoles as tyrosine kinase inhibitors",
Journal of Molecular Graphics and Modelling, (2010)
doi: 10.1016/j.jmgm.2010.04.003

Santosh S. Chhajed, Puranik Manisha, Virupaksha A. Bastikar, Haldar Animeshchandra, V.N. Ingle, Chandrashekhar D. Upasani and Sachin S. Wazalwar,
"Synthesis and molecular modeling studies of 3-chloro-4-substituted-1-(8-hydroxy-quinolin-5-yl)-azetidin-2-ones as novel anti-filarial agents",
Bioorganic & Medicinal Chemistry Letters,20(12),3640-3644, (2010)

Malleshappa N. Noolvi and Harun M. Patel,
"3D QSAR Studies On A Series Of Quinazoline Derrivatives As Tyrosine Kinase (Egfr) Inhibitor: The K-Nearest Neighbor Molecular Field Analysis Approach.",
Journal of Basic and ClinicalPharmacy, 1(3),153-175, (2010)

Subhash Ajmani, Avantika Agrawal,Sudhir A. Kulkarni,
"A Comprehensive Structure-Activity Analysis of Protein Kinase B-alpha (Akt1) Inhibitors",
Journal of Molecular Graphics and Modelling, (2010)
doi: 10.1016/j.jmgm.2010.01.007

Marimuthu Parthiban, Piramanayagam Shanmughavel, Ramanathan Sowdhamini2
"In silico point mutation and evolutionary trace analysis applied to nicotinic acetylcholine receptors in deciphering ligand-binding surfaces",
Journal of Molecular Modeling, (2010)
doi 10.1007/s00894-010-0670-3

Payel Ghosh and Manish C. Bagchi,
"Anti-tubercular drug designing by structure based screening of combinatorial libraries",
Journal of Molecular Modeling, (2010)
doi: 10.1007/s00894-010-0861-y

P S Sivakumar, Vanaja kumar, S. Prabu seenivasan, J. Mohanapriya,mukesh doble,
"Experimental and Theoretical approaches to enhance Anti tubercular Activity of Chalcones",
Wseas Transactions On Biology And Biomedicine,7(2),51-61, (2010)

Nitish K Mishra,Sandhya Agarwal,Gajendra PS Raghava,
"Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule",
BMC Pharmacology, (2010)
doi:10.1186/1471-2210-10-8

S. K. Bansal, B. N. Sinha,R. L. Khosa,
"QSAR and docking-based computational chemistry approach to novel GABA-AT inhibitors: kNN-MFA-based 3DQSAR model for phenyl-substituted analogs of ß-phenylethylidene hydrazine",
Medicinal Chemistry Research, (2010)
doi: 10.1007/s00044-010-9350-1

Ankur Vaidya, Abhishek Kumar Jain, Vishnu Kant Mouryaa, Sushil Kumar Kashaw,Ram Kishore Agrawal,
"Predicting anti-cancer activity of topoisomerase ii inhibitors:kNN MFA approach",
Medicinal Chemistry Research 19:S53 (2010)

Patil V. M., Gupta S. P., Samanta S., Masand Neeraj,
"3D-QSAR kNN MFA study on thiouracil derivatives as Hepatitis c virus inhibitors",
Medicinal Chemistry Research 19:S98 (2010)

S.K.Bansal,B.N.Sinha, R.L.Khosa, A. J. Olson,
"Novel gaba-at inhibitors: qsar- and docking-based virtual screening of Phenyl-substituted b-phenyl ethylidene hydrazine analogs",
Medicinal Chemistry Research 19:S114 (2010)

Gupta S.P, Patil V.M, Samanta S.,
"A 3D-QSAR Study on a Series of Benzimidazole Derivatives Acting as Hepatitis C Virus Inhibitors: Application of kNN-Molecular Field Analysis",
Medicinal Chemistry,PMID: 20218964 (2010)

S. K. Bansal, B. N. Sinha, R. L. Khosa and A. J. Olson,
"Novel GABA-AT inhibitors: QSAR and docking based virtual screening of phenyl substituted ß-phenyl ethylidene hydrazine analogues",
Medicinal Chemistry Research, (2010)
doi:10.1007/s00044-010-9390-6

Prashant Joshi, Omprakash Tanwar, Sujit Rambhade, Mukesh Bhaisare and Deepti Jain
"2-D QSAR studies of steroidal natural products oleanic acid and their semisynthetic derivatives as potent protein tyrosine phosphatase 1B inhibitors",
Medicinal Chemistry Research, (2010)
doi:10.1007/s00044-010-9529-5

Bhatia N.M., Mahadik K.R., Bhatia M.S.,
"Exploring the influence of steric, electronic and lipophilic descriptors of 1,3-diarly propenones on their anti-inflammatory activity",
DARU,18(3),230-236, (2010)

Kundan Ingle,Manish S. Bhatia,
"2D and 3D QSAR Studies and Antibacterial Activity of 4-Methyl-3-(6-{[Arylmethylene] Amino}Pyridin-3-YL)- 2H-Chromen-2-One Derivatives",
Lat. Am. J. Pharm. 29 (6),889-97, (2010)

N.K. Sahu, M. Sharma, V. Mourya, D.V. Kohli,
"QSAR Studies of Some Side Chain Modified 7-Chloro-4-Aminoquinolines as Antimalarial Agents",
Arabian Journal of Chemistry, (2010)
doi:10.1016/j.arabjc.2010.12.005

Mamta Thakur, Lokendra Ojha, Abhilash Thakur and Bal Krishn Solanki,
"Study of active site and SAR of some benzodiazepines",
Journal of Computational Biology and Bioinformatics Research,2(2),10-19, (2010)

Mahesh Kumar, Sumitra Nain, Aggarwa N ,Nagori B. P, V.P Dubey, Anil sharma ,Gullaiya S,
"2D-QSAR Studies on 1, 4-dihydropyridines as Ca++ Channel Blockers",
Journal of Chemical and Pharmaceutical Research,2(4),159-165, (2010)

Ramesh L. Sawant and Prashant D. Lanke,
"Microwave Assisted Synthesis and 3D QSAR Analysis of Analgesic Oxadiazoles",
International Journal of Drug Design and Discovery,1(4),336-344, (2010)

Prafulla. B. Choudhari1, Kundan. B. Ingale, Neela M. Bhatia, Manish. S. Bhatia,Deepak. B. Sangale and Ramesh. L Sawant,
"Two and Three-Dimensional Quantitative Structure-Activity Relationship Analysis on A Series of Anthelmintics",
International Journal of Drug Design and Discovery,1(4),325-330, (2010)

Malleshappa N. Noolvi, Varun Bhardwaj and Harun M. Patel,
"33D QSAR Studies on a Series of 4-Anilino Quinazoline Derivatives as Tyrosine Kinase (EGFR) Inhibitor:
The k-Nearest Neighbor Molecular Field Analysis Approach",
International Journal of Drug Design and Discovery,1(4),298-309, (2010)

Satish K. Sarankar, Kalpna Tomar, Jitendra Bajaj, Parul Mehta, A.K. Pathak, Mukul Tailang,
"QSAR Study of Novel Benzothiophene Derivatives as Potent Anticancer Agent",
International Journal of Advances in Pharmaceutical Sciences,1(1),309-318, (2010)

Bhatia Manish S., Choudhari Prafulla B., Ingale Kundan B., Bhatia Neela M,
"Pharmacophore Modelling, Docking and 3D-QSAR Study of Potential Inhibitors of Lumazine synthase",
International Journal of Drug Design and Discovery,1(3),216-220, (2010)

Malleshappa N. Noolvi, Harun M. Patel and Navdeep Singh Sethi,
"2D-QSAR Study of 1,3,4-thiadiazole-2-arylhydrazone Derivatives: An Approach to Design Antitrypanosomal Agents",
International Journal of Drug Design and Discovery,1(3),195-208, (2010)

S. Mahapatra, S. K. Dwivedi, B. C. Maiti, T. K. Maity, S. Manda,A. K. Manna,
"QSAR Analysis of N-Alkyl Phthalimide Analogues As An Alpha-Glucosidase Inhibitors",
International Journal of Pharmaceutical and Applied Sciences,1(1),79-84, (2010)

Joohee Pradhan,Rajesh Sharma,Anju Goyal,
"3D-QSAR Studies On 2- Arylcarbonyl -3-Trifluoromethylquinoxaline 1, 4-Di-Noxide Derivatives And Their Reduced Analogues Using K-NN MFA Approach",
International Journal of Pharma Research and Development, IJPRD/2010/PUB/ARTI/VOV-2/ISSUE-6/AUG/008 ISSN 0974 –9446, (2010)

Jain Prince, Patel Kuldeep, Tanwar Omprakash, Patel Pratibha, Jain Arvind , Baghel Ravi Raj, Sahu Praveen ,Trivedi Piyush,
"2D-QSAR of Oxadiazolyl Ketones as DPP-IV Inhibitors",
International Journal of ChemTech Research,Vol.2, No.3, pp 1473-1479, (2010)

Mukesh Chandra Sharma, Smita Sharma,
"Quantitative Structure Activity Relationship Studies of A Novel Class of Dual PPAR ?/d Agonists",
International Journal of PharmTech Research,2(2),1376-1382, (2010)

Bhanudas S. Kuchekar, Yogesh V. Pore,
"3D QSAR investigations on locomotor activity of 5-cyano-N1,6-disubstituted 2-thiouracil derivatives",
Drug Discoveries & Therapeutics,4(3),168-174, (2010)

Raj K. Prasad, Rajesh Sharma,
"3D QSAR analysis of new N-linked 5-triazolylmethyl oxazolidinones derivative as antibacterial agents",
Der Pharma Chemica,2(2),241-248, (2010)

Malleshappa N. Noolvi and Harun M. Patel,
"2D QSAR Studies on a Series of Quinazoline Derivatives as Tyrosine Kinase (EGFR) Inhibitor: An Approach to Design Anticancer Agents",
Letters in Drug Design & Discovery,BSP/LDDD/E-Pub/00088, (2010)

Neeraj K. Sharma1, Y. Kumar, Shakti Sahi, Priyanka,
"3D QSAR studies of pyrrolo[2,1f][1,2,4] triazines as tyrosine kinase inhibitors",
International Journal of Pharmacy and Pharmaceutical Sciences,2(2),118-121, (2010)

Malleshappa N. Noolvi, H. M. Patel, Navdeep Singh Sethi,
"3d qsar studies on a series of 1,3,4-thiadiazole-2-arylhydrazone derivatives as antitrypanosomal agents.The k-nearest neighbor molecular field analysis approach",
Digest Journal of Nanomaterials and Biostructures,5(2),519–533, (2010)

Malleshappa N.Noolvi, Harun M. Patel, Varun Bhardwaj,
"2d qsar studies on a series of 4-anilino quinazoline derivatives as tyrosine kinase (egfr) inhibitor: an approach to design anticancer agents",
Digest Journal of Nanomaterials and Biostructures,5(2),387–401, (2010)

Smita Sharma, Mukesh Chandra Sharma, A. D. Sharma
"Quantitative structure-activity relationship analysis of some 2- substituted halogenbenzimidazoles analogues using computer-aided drug designing technique",
J. Chem. Pharm. Res., 2(2): 357-365, (2010)

Mukesh Chandra Sharma, Smita Sharma, D. V. Kohli, S. C. Chaturvedi,
"Prediction of Anti-HIV Activity of Non-Nucleoside Inhibitors of Human Immuno Deficiency Virus -I Derivatives: Molecular Modelling Approach",
Archives of Applied Science Research,2(1) 134-142, (2010)

M.S.Bhatia, K.B. Ingle, P.B. Choudhari, B.E. Zarekar,N.M.Bhatia, A.S. Sherikar,
"3D QSAR: Exploring Influence of Parameters of Pyrazoline Analogues on Resistant Strains of Staphylococcus aureus",
International Journal of Drug Design and Discovery",1(1),41-48, (2010)

Ramesh Sawant, Prashant Lanke, Ganesh Jadhav, Lokesh Bhangale,
"QSAR analysis of structurally similar 1, 3, 4 - oxadiazoles as enzyme tyrosinase inhibitors",
Drug Invention Today 2(2),169-172, (2010)

M. C. Sharma, Smita Sharma, D. V. Kohli, S. C. Chaturvedi,
"QSAR and k-Nearest Neighbour Molecular Field Analysis (k-NN MFA) Classification Analysis of Studies of Some Bemzimid azoles Derivatives Antibacterial activity Against Escherichia coli",
Der Pharmacia Lettre,2 (1),150-161, (2010)

M. C. Sharma, Smita Sharmaa, D. V. Kohli, S. C. Chaturvedi,
"Three Dimensional Quantitative Structural–Activity Relationship (3D-QSAR) Studies some 3-{4-[3-(2-aryl-phenoxy) butoxy]-phenyl} Propionic acids as novel PPAR γ/δ agonists",
Der Pharma Chemica,2(1),82-90, (2010)

M.C.SHARMA, SMITA SHARMA,
"3D- Quantitative Structure-Activity Relationship Analysis of Some 2-Substituted Halogenbenzimidazoles Analogues with Antimycobacterial activity",
International Journal of ChemTech Research,2(1),606-614, (2010)

Sanmati K. Jain, Ravindra D. Dubey, S. Mallick, S. Nag, A. Yadav, A. Mishra,Naveen K. Mahobia,
"2D and 3D-QSAR Analysis of some 1, 3-disubstituted Urea Derivatives for Antiproliferative Activity",
Der Pharma Chemica,2(6),125-133, (2010)

Chhajed S.S.,Hiwanj P. B.,Bastikar V.A.,Upasani C.D, Udavant P.B.,Dhake, A.S.and Mahajan, N.P.,
"Structure Based Design and In-Silico Molecular Docking Analysis of Some Novel Benzimidazoles",
International Journal of ChemTech Research,"2(2),1135-1140, (2010)

2009

Research Publication

Maria Teresa Giardi, Viviana Scognamiglio, Giuseppina Rea, Giuseppe Rodio, Amina Antonacci, Maya Lambreva, Gianni Pezzotti and Udo Johanningmeier,
"Optical biosensors for environmental monitoring based on computational and biotechnological tools for engineering the photosynthetic D1 protein of Chlamydomonas reinhardtii",
Biosensors and Bioelectronics, Vol 25 Issue 2, 294-300 (2009)
doi: 10.1016/j.bios.2009.07.003

Giuseppina Rea, Fabio Polticelli, Amina Antonacci, Viviana Scognamiglio, Prashant Katiyar, Sudhir A. Kulkarni, Udo Johanningmeier, Maria Teresa Giardi,
"Structure-based design of novel Chlamydomonas reinhardtii D1-D2 photosynthetic proteins for herbicide monitoring",
Protein Science,18,2139—2151 (2009)
doi: 10.1002/pro.228

K. Kanagarajadurai, M. Malini, A. Bhattacharya, M. Panicker, R. Sowdhamini,
"Molecular modeling and docking studies of human 5-hydroxytryptamine 2A (5-HT2A) receptor for the identification of hotspots for ligand binding",
Molecular BioSystyms, 5, 1877 - 1888, (2009)
doi: 10.1039/b906391a

Payel Ghosh, Manish C. Bagchi,
"QSAR Modeling for Quinoxaline Derivatives using Genetic Algorithm and Simulated Annealing based Feature Selection",
Current Medicinal Chemistry,Vol 16(30),4032-4048 (2009)
doi: 10.2174/092986709789352303

A. K. Pandey, D. Gurbani, M. Bajpayee, D. Parmar, S. Ajmani,A. Dhawan,
"In silico studies with human DNA Topoisomerase II alpha to unravel the mechanism of in vitro genotoxicity of benzene and its metabolites",
Mutation Research - Fundamental and Molecular Mechanisms of Mutagenesis, 661, 57–70 (2009)

Viney Lather, Miguel X. Fernandes,
"QSAR Models for Prediction of PPAR Agonistic Activity of Indanylacetic Acid Derivatives",
QSAR & Combinatorial Science,Volume 28(4), 447 - 457 (2009)

Subhash Ajmani, Kamalakar Jadhav, Sudhir A. Kulkarni
"Group Based QSAR (G-QSAR) : Mitigating Interpretation Challenges in QSAR"
QSAR & Combinatorial Science, 28(1),36–51 (2009)

Ram Prakash Rajwade, Rama Pande, K. P. Mishra, Amit Kumar, B. N. Pandey,
"Hydroxamic Acids Analogous Against Breast Cancer Cells: 2D-QSAR and 3D-QSAR Studies",
QSAR & Combinatorial Science, (2009)
doi: 10.1002/qsar.200910023

Subhash Ajmani, Sudheer Karanam,Sudhir A. Kulkarni,
"Rationalizing Protein–Ligand Interactions for PTP1B Inhibitors Using Computational Methods",
Chemical Biology & Drug Design,74,582–595 (2009)
doi: 10.1111/j.1747-0285.2009.00894.x

Sisir Nandi, Manish C. Bagchi,
"3D-QSAR and molecular docking studies of 4-anilinoquinazoline derivatives: A rational approach to anticancer drug design",
Molecular Diversity (2009)
doi: 10.1007/s11030-009-9137-9

Sudha Vengurlekar, Rajesh Sharma, Piyush Trivedi,
"Two- and three-dimensional QSAR studies on benzyl amide-ketoacid inhibitors of HIV integrase and their reduced analogues",
Medicinal Chemistry Research, (2009)
doi: 10.1007/s00044-009-9256-y

Payel Ghosh, Manish C. Bagchi,
"Comparative QSAR studies of Nitrofuranyl Amide Derivatives using Theoretical Structural properties",
Molecular Simulation 35(14),1185 - 1200, (2009)
doi: 10.1080/08927020903033141

V. Raparti, Trupti Chitre, K. Bothara, V. Kumar, S. Dangre, C. Khachane, S. Gore,B. Deshmane,
"Novel 4-(morpholin-4-yl)-N'-(arylidene)benzohydrazides: Synthesis, antimycobacterial activity and QSAR investigations",
European Journal of Medicinal Chemistry, Vol 44, Issue 10, 3954-3960 (2009)
doi:10.1016/j.ejmech.2009.04.023

Sisir Nandi and Manish C. Bagchi,
"QSAR of aminopyrido[2,3-d]pyrimidin-7-yl derivatives: Anticancer drug design by computed descriptors",
Journal of Enzyme Inhibition and Medicinal Chemistry, Vol. 24, No. 4, 937-948 (2009)
doi: 10.1080/14756360802519327

Sumit Bhaduri, Sami Mukhopadhyay and Sudhir A. Kulkarni
“Density Functional studies on Chromium catalyzed ethylene trimerization”
Journal of Organometallic Chemistry,694,1297–1307 (2009)

Dinesh Bhargava, C. Karthikeyan, N.S.H.N. Moorthy,Piyush Trivedi,
"Quantitative Structure Activity Relationship Studies of Piperazinyl Phenylalanine Derivatives as VLA-4/VCAM-1 Inhibitors",
Medicinal Chemistry,Vol. 5, No. 5, 446-454(9) (2009)
doi: 10.2174/15734060978911782

Neela Bhatia, Kakasaheb Mahadik, Manish Bhatia,
"QSAR analysis of 1,3-diaryl-2-propen-1-ones and their indole analogs for designing potent antibacterial agents",
Chemical Papers, 63(4), 456-463, (2009)

Reena Sachan, Rubha Saxena ,Vivek Srivastava,
"Protein structure prediction of protease of Streptomyces lividans; Important for worldwide pharmaceutical",
Biobytes, vol-4, 58-62, (2009)

Anupama Parate, S. C. Chaturvedi,
"Structural insights for 3H-1, -2, -4 triazolinones as angiotensin II receptor antagonists using QSAR techniques",
Medicinal Chemistry Research, (2009)
doi: 10.1007/s00044-009-9197-5,

Manish S. Bhatia, Kundan Ingle, Prafulla Choudhari, Ramesh Sawant & Chandragouda Patil,
"Two- and Three-Dimensional Quantitative Structure-Activity Relationships Studies on a Series of Diuretics",
Lat. Am. J. Pharm. 28 (6): 927-931, (2009)

Krishna Kant Jha, Abdul Samad, Yatendra Kumar, Mohd Shaharyar, RatanLal Khosa, Jainendra Jain and Sandeep Bansal,
"3D QSAR Studies of 1,3,4-oxadiazole Derivatives as Antimycobacterial Agents",
Iranian Journal of Pharmaceutical Research, 8 (3), 163-167, (2009)

Shashikant Bhandari,Kailash Bothara,Vidya Pawar,Deepak Lokwani,Titiksh Devale,
"Design of New Chemicals Entities as Selective COX–2 Inhibitors using Structure Optimization by Molecular Modeling Studies",
Internet Electronic Journal of Molecular Design 8(2),14–28, (2009)

Bhatia M.S., Mulani A.K., Choudhari P.B., Ingale K.B., Bhatia N.M.,
"Synthesis and QSAR analysis of 5-substituted (arylmethylene) pyridin-2-amine derivatives as potential antibacterials",
International Journal of Drug Discovery,1(1),1-9, (2009)

Kundan Ingale, Prafulla Choudhari, Manish Bhatia,Neela Bhatia, Ashish Mulani,
"QSAR analysis of 5-substituted (arylmethylene) pyridin-2-amine derivatives for desiginig potent antifungals",
Drug Invention Today,1(2),108-111, (2009)

K.K. Jha, Y. Kumar, Mohd. Shaharyar, Sachin Singhal,
"Computer Added Drug Design of 1,3,4-oxadiazoles as antimycobacterial agents",
Der Pharma Chemica, 1 (1): 178-184, (2009)

Raj K. Prasad, Tamanna Narsinghani, Rajesh Sharma,
"QSAR analysis of novel N-alkyl substituted isatins derivatives as anticancer agents",
Journal of Chemical and Pharmaceutical Research, 1(1),199-206, (2009)

Manish S. Bhatia, Prafulla B. Choudhari, Kundan B. Ingale, Neela M. Bhatia, Bandu E.Zarekar, Deepak.B.Sangale,
"QSAR analysis of 2, 4-disubstituted 1, 5-benzodiazepinederivatives as cns depressants",
Digest Journal of Nanomaterials and Biostructures, Vol. 4, No. 3, 579 - 585, (2009)

M.C.Sharma, D.V. Kohali, S.C. Chaturvedi, Smita Sharma,
"Molecular modeling studies of some substituted 2-butylbenzimidazoles angiotensin ii receptor a ntagonists as antihypertensive agents",
Digest Journal of Nanomaterials and Biostructures, Vol. 4(4), 843-856, (2009)

Omprakash Tanwar, C. Karthikeyan, N.S. Hari Narayana Moorthy, Piyush Trivedi,
"QSAR study of 4’-(6, 7-disubstituted-2, 4-dihydro-indeno [1, 2-c] pyrazol-3-yl)-biphenyl-4-ol as potent Chk1 inhibitors",
International Journal of Pure and Applied Chemistry (ISSN:0973-3876), Vol-4, Issue-2, (2009)

Virupkasha Bastikar, Kamalakar Jadhav, Virendra Gomase,
"In-Silico Validation for Conformer Generation of Co-Crystallized Ligands",
International Journal of Bioinformatics,Volume 2(1), 35-38 (2009)

Yogesh Pore, Bhanudas Kuchekar, Manish Bhatia, Kundan Ingle,
"Quantitative structure activity relationship (QSAR) studies on 5-cyano, n1, 6-disubstituted, 2-thiouracil derivatives as central nervous system depressants",
Digest Journal of Nanomaterials and Biostructures, Vol. 4, No.2, 373 – 382, (2009)

M.S.Bhatia, K.B.Ingale, P.B.Choudhari,N.M.Bhatia, R.L.Sawant,
"Application quantum and physico chemical molecular descriptors utilizing principal components to study mode of anticoagulant activity of pyridyl chromen-2-one derivatives",
Bioorganic & Medicinal Chemistry 17,1654–1662 (2009)

J.D.Fegade, S.S.Rane, R.Y.Chaudhari, V.R.Patil,
"3D-qsar study of Benzylidene Derivatives as selective Cyclooxygenase-2-inhibitors"
Digest Journal of Nanomaterials and Biostructures, 4(1),145 - 154 (2009)

2008

Research Publication

Subhash Ajmani,Stephen C Rogers, Mark H Barley, Andrew N Burgess, David J. Livingstone,
"Characterisation of Mixtures Part 1: Prediction of infinite-dilution activity coefficients using neural network based QSPR models",
QSAR and Combinatorial Science, 27, No. 11-12, 1346–136, (2008)

Subhash Ajmani and Sudhir A. Kulkarni
"A Dual-Response Partial Least Squares Regression QSAR Model and its Application in Design of Dual Activators of PPAR-alpha and PPAR-gamma"
QSAR & Combinatorial Science, 27, No. 11-12, 1291–1304, (2008)

R. Singh, A. Jain, V. Mourya, V. Ravichandran, R. K. Agrawal,
"Prediction of antiproliferative activity of some flavone derivatives: QSAR study",
Med. Chem. Res. (2008) doi: 10.1007/s00044-008-9146-8

N. Chahar, L. K. Soni, S. G. Kaskhedikar
“QSAR modeling of 6-aryl-2-substituted pyrimidin-4-yl phenols as anti-malarial agents”
AAPS Journal, 001502 Vol 10(S2), (2008)

J. V. Shah, S. V. Bhandari, V. Vaidyanathan
"Design of New Chemical Entities as Antibacterial Agents: Structure Optimization of Series of
Nitrile Containing Fluoroquinolones Using 3-D QSAR and CombiLib Approach.”,
AAPS Journal, 002125, 10(S2), (2008)

Abhishek K. Jain, Nimita Manochac , V. Ravichandrana, V. K. Mourya, R. K.Agrawal,
"Three-Dimensional QSAR Study of 2,4 – Disubstituted- Phenoxy Acetic Acid Derivatives as a CRTh2 as a Receptor an Agonist: Using the k-Nearest Neighbor method",
Digest Journal of Nanomaterials and Biostructures 3,147-158 (2008)

N. Kansal, O. Silakari, and M Ravikumar
"Three–Dimensional Molecular Field Analysis of Dihydroindazolocarbazole Analogues of KDR and Tie–2 Receptor Tyrosine Kinase"
Inhibitors, Internet Electron. J. Mol. Des. 7, 142–151, (2008)

Virupaksha A. Bastikar, Shweta R. Fulsundar & Jagdish S. Nair
"In Silico Docking Analysis of Peptide Deformylase (PDF) A Novel Target for Prophylaxis of Leptospirosis"
Available from Nature Precedings http://hdl.handle.net/10101/npre.2008.1520.1 (2008) Link

Prior to 2008

Research publications

Sumit Bhaduri, Sami Mukhopadhyay, Sudhir A. Kulkarni
"Role of titanium oxidation states in polymerization activity of Ziegler Natta catalyst: A density functional study"
Journal of Organometallic Chemistry 691, 2810-2820 (2006) Link

Vivek Barve, Fakhara Ahmed, Shreelekha Adsule, Sanjeev Banerjee, Sudhir Kulkarni, Prashant Katiyar, Christopher E. Anson, Annie K. Powell, Subhash Padhye, and Fazlul H. Sarkar
"Synthesis, Molecular Characterization, and Biological Activity of Novel Synthetic Derivatives of Chromen-4-one in Human Cancer Cells"
J. Med. Chem. 49, 3800-3808 (2006) Link

Fakhara Ahmed, Shreelekha Adsule, Ashhar S. Ali, Sanjeev Banerjee, Shadan Ali, Sudhir Kulkarni, Subhash Padhye, Fazlul H Sarkar
"A novel copper complex of 3-benzoyl-alpha methyl benzene acetic acid with anti-tumor activity mediated via cyclooxygenase pathway"
International Journal of Cancer, 120, 734-742. (2006) Link

Special Issue: Challenges in Virtual Screening,"Abstracts of QSAR-related Publications: 3D QSAR",
QSAR Combi. Sci., 12,1203-1203 (2006)

Subhash Ajmani, Kamalakar Jadhav and Sudhir A. Kulkarni
"Three-Dimensional QSAR Using the k-Nearest Neighbor Method and Its Interpretation"
J. Chem. Inf. Model. 46, 24-31, (2006) Link

Sarkar FH, Adsule S, Padhye S, Kulkarni S, Li Y.
"The Role of Genistein and Synthetic Derivatives of Isoflavone in Cancer Prevention and Therapy"
Mini-Reviews in Medicinal Chemistry. 2006 Vol 6, No. 5, (2006) Link

Murthy, J. Narashima; Nagaraju, M.; Sastry, G. Madhavi; Rao, A. Raghuram; Sastry, G.Narahari
"Active site acidic residues and structural analysis of modelled human aromatase: A potential drug target for breast cancer"
Journal of Computer-Aided Molecular Design, Vol 19, No. 12, (2005) Link

Sami Mukhopadhyay, Sudhir A. Kulkarni, Sumit Bhaduri
"Density functional study on the role of electron donors in propylene polymerization using Ziegler Natta catalyst"
Journal of Organometallic Chemistry 690. 1356-1365, (2005) Link

Hima Bindu P., Madhavi Sastry G., Narahari Sastry G.
"Characterization of calcium and magnesium binding domain of human 5-lipoxygenase"
Biochemical and Biophysical Research Communications 320. 461-467 (2004) Link

Reena Gollapudy, Subhash Ajmani and Sudhir A. Kulkarni
"Modeling and interactions of Aspergillus fumigatus lanosterol 14-ademethylase ‘A’ with azole antifungals"
Bioorganic Medicinal Chemistry 12. 2937-2950 (2004) Link

Sami Mukhopadhyay, Sudhir A. Kulkarni, Sumit Bhaduri
"Density functional study on the role of electronic factors in variation of polymerization activity for Ziegler Natta catalyst"
Journal of Molecular Structure (Theochem) 673, 65-77 (2004) Link