Chief Scientist
Former Head 
Medicinal Chemistry Division
Central Drug Research Institute
Lucknow 226 031 (India)

E- mail anilsak@gmail.com, ak_saxena@cdri.res.in
Educational Qualifications M.Sc. Ph.D.
Date of Birth

17- 12- 1951

As Alex. V. Humboldt Fellow
Borstel Research Institute, Germany
Alexander von Humboldt Fellowship (1977-78), Alexander von Humboldt foundation Bonn, W. Germany
INSA Young Scientist Medal (1983), Indian National Science Academy, New Delhi
Themis Chemicals UDCT Diamond Jubilee Distinguished Fellowship in Pharmaceutical Sciences (1997-98), U.D.C.T., Mumbai
Ranbaxy Research Award in Pharmaceutical Sciences (2001), Ranbaxy Research Foundation, Gurgaon
Honorary Medal for International cooperation and outstanding contribution in Medicinal Chemistry (2004), Scientific Partnership Foundation, Russia
Prof. P.K. Bose Memorial Award (2006), Indian Chemical Society
44 Year's research experience in Medicinal Chemistry & 30 years in CADD & CAMM.
Medicinal Chemistry & Computer Aided Drug Design (CADD).
Guest Editor Medicinal Chemistry Research, Vol. 5, No. 8, 1995
Guest Editor Medicinal Chemistry Research, Vol. 10, number 7/8, 2001, Birkhauser Publication, USA.
Guest Editor SAR and QSAR in Environmental Research, Vol. 12, number 6, 2001.
Patent Evaluator Current Drugs, U.K.
Guest Editor SAR and QSAR in Environmental Research, Vol. 12, No. 5, 2001 (Taylor & Francis Publications, USA).
Guest Editor Medicinal Chemistry Research, Vol. 12, No. 4/5, 2003 (Birkhauser Boston/Springer-Verlag New York, Inc., USA)
Guest Editor Medicinal Chemistry Research, Vol. 12, No. 6/7, 2003 (Birkhauser Boston/Springer-Verlag New York, Inc., USA)
Guest Editor Medicinal Chemistry Research, Vol. 13, No. 6/7, 2004 (Birkhauser Boston/Springer-Verlag New York, Inc., USA).
Guest Editor Medicinal Chemistry Research, Vol. 13, No. 8/9, 2004 (Birkhauser Boston/Springer-Verlag New York, Inc., USA).
Guest Editor Medicinal Chemistry Research, Vol. 15, No. 1/6, 2007 (Birkhauser Boston/Springer-Verlag New York, Inc., USA).
Guest Editor Medicinal Chemistry Research, Vol. 16, (Spl. Issue) 2008, (Birkhauser Boston/Springer-Verlag New York, Inc., USA).
Guest Editor Medicinal Chemistry Research, Vol. 19, (Spl. Issue) 2010, (Birkhauser Boston/Springer-Verlag New York, Inc., USA).
  Identification and characterization of small molecule inhibitors of Rv3097c – encoded lipase (LipY) of Mycobacterium tuberculosis that selectively inhibit growth of bacilli in hypoxia. A.K. Saxena, K.K. Roy, S. Singh, S.P. Vishnoi,  A. Kumar, V.K. Kashyap, L.  Kremer, R. Srivastava & B.S. Srivastava. Int. J. Antimicrob. Agents. 2013 May 14. doi:pii: S0924-8579(13)00108-8. 10.1016/j.ijantimicag.2013.03.007. [Epub ahead of print].
  Biological evaluation of novel substituted choloroquinolines targeting mycobacterial ATP synthase. S.R. Khan, Supriya Singh, K.K. Roy, Md S.  Akhtar, Anil K Saxena, and M.Y. Krishnana. Int. Journal of Antimicrobial Agents 41, 41-46, 2013.
  Room temperature Palladium-Catalysed Decarboxylative Acyl/Aroylation using[FeIII(EDTA)(η2-O2)]3- as oxidant at Biological pH. Sugandha Sharma, Imran A. Khan and Anil K. Saxena. Advance Synthesis and Catalysis, 355, 673-678, 2013.
  Identification of Novel Amino Acid Derived CCK-2R Antagonists As Potential Antiulcer Agent: Homology Modeling, Design, Synthesis, and Pharmacology. Amit K. Gupta, Kanika Varshney, Neetu Singh, Vaibhav Mishra, Mridula Saxena, Gautam Palit, and Anil K. Saxena. J. Chem. Inf. Model., 53, 176–187, 2013.
  One pot conversion of Carbohydrates alcohol in to chloride via benzotriazole sulfonate. Chandra S. Azad, Anil K. Saxena. Tetrahedron, 69, 2608-2612, 2013.
  Identification of Novel 2-((1-(benzyl (2-hydroxy-2-phenylethyl) amino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)benzoic Acid Analogues as BMP-2 Stimulators. V. Balaramnavar, I.  Khan, J. Siddiqui,  M. Khan, B. Chakravarti, K. Sharan, G. Swarnkar, N. Rastogi; H. Siddiqui, D.P. Mishra,  N. Chattopadhyay & Anil K. Saxena. Journal of Medicinal Chemistry55, 8248–8259, 2012.
  Identification and Optimization of Novel Pyrimido-Isoxazolidine and Oxazine as Selective Hydride Donors. Imran A. Khan, Vishal M. Balaramnavar and Anil K. Saxena. Tetrahedron, 68, 10122-10129, 2012.
  Synthesis, Structure–Activity Relationship and Docking Studies of
Substituted Aryl Thiazolyl Phenylsulfonamides as Potential Protein Tyrosine Phosphatase 1B Inhibitors. Kanika Varshney, Swati Gupta, N. Rahuja, Arun K. Rawat, N.  Singh, A.K. Tamarkar, A.K. Srivastava, Anil K. Saxena. Chem Med Chem, 7, 1185–1190, 2012.
  Identification of Novel S-Adenosyl-L-Homocysteine Hydrolase inhibitors through Homology-Model-Based Virtual Screening, Synthesis and Biological evaluation. P. Khare, Amit K. Gupta, P.K. Gajula, K.Y. Sunkari,  A.K. Jaiswal, S. Das, P. Bajpai, T.K. Chakraborty, A. Dube, and Anil K. Saxena. J. Chem. Inf. Model., 52, 777-791, 2012.
  Employing lactams for the unprecedented enantiopure synthesis of non-natural amino acid derivatives. Imran A. Khan and Anil K. Saxena. Tetrahedron 68, 1272-1279, 2012.
  Parikh-Doering Oxidation-Dehydration-Ugi cyclisation cascade in the development of lactams from Formidoalkanols (3≤chain length≤7). Imran A. Khan and Anil K. Saxena. Tetrahedron 68, 294-299, 2012.
  Profiling the structural determinants for the selectivity of representative factor-Xa and thrombin inhibitors using combined ligand-based and structure-based approaches. Shome S. Bhunia, Kuldeep K. Roy, and Anil K. Saxena. J. Chem. Inf. Model., 51, 1966–1985, 2011.
  Synthesis and biological evaluation of substituted 4-arylthiazol-2-amino derivatives as potent growth inhibitors of replicating Mycobacterium tuberculosis H37RV. Kuldeep K. Roy, Supriya Singh, Sandeep K. Sharma, Ranjana Srivastav, Vinita Chaturvedi, and Anil. K. Saxena. Bioorg. Med. Chem. Lett. 21, 5589–5593, 2011.
  Structural Basis for the β-Adrenergic Receptor Subtype Selectivity of the Representative Agonists and Antagonists. Kuldeep K. Roy and Anil K. Saxena. J. Chem. Inf. Model. 51, 1405-22, 2011.
  Integration-mediated Prediction Enrichment of Quantitative Model for Hsp90 Inhibitors as Anti-cancer Agents: 3D-QSAR Study. Kuldeep K. Roy, Supriya Singh and Anil K. Saxena. Molecular Diversity, 15(2), 477-489, 2011.
  Design, Synthesis and Docking Studies on Phenoxy-3-piperazin-1-yl-propan- 2-ol Derivatives as Protein Tyrosine Phosphatase 1B Inhibitors. Swati  Gupta, Gyanendra Pandey, Neha Rahuja, Arvind K. Srivastava and Anil K. Saxena. Bioorg. Med. Chem. Lett. 20, 5732-5734, 2010.
  Pharmacophore Modeling of Substituted 1,2,4-Trioxanes for Quantitative Prediction of their Antimalarial Activity. Amit K. Gupta, S. Chakroborty, Kumkum Srivastava, Sunil K. Puri and Anil K. Saxena. J. Chem. Inf. Model. 50, 1510–1520, 2010.
  Novel Carbamates as Orally Active Acetylcholinesterase Inhibitors Found to Improve Scopolamine-Induced Cognition Impairment: Pharmacophore-Based Virtual Screening, Synthesis, and Pharmacology. Shailendra S. Chaudhaery, Kuldeep K. Roy, Neeraj Shakya, Gunjan Saxena, Shreesh Rah Sammi, Aamir Nazir, Chandishwar Nath and Anil K. Saxena. J. Med. Chem. 53, 6490–6505, 2010.
  Substituted hydrazinecarbothioamide as potent antitubercular agents: Synthesis and quantitative structure-activity relationship (QSAR). Supriya Singh, P.K. Mandal, Nagendra Singh, A.K. Misra, Shubhra Singh, V. Chaturvedi, S. Sinha & Anil K. Saxena. Bioorg. Med. Chem. Lett., 20, 2597-2600, 2010.
  Consensus Superiority of the Pharmacophore-Based Alignment, Over Maximum Common Substructure (MCS): 3D-QSAR Studies on Carbamates as Acetylcholinesterase Inhibitors. Shailendra S. Chaudhaery, Kuldeep K. Roy and Anil K. Saxena. J. Chem. Inf. Model., 49, 1590–1601, 2009.
Substituted 1, 2, 3, 4-Tetrahydroquinolin-6-yloxypropanes as ß3-adrenergic receptor agonists: Design, synthesis, biological evaluation and pharmacophore modeling Neeraj Shakya, Kuldeep K. Roy and A.K. Saxena Bioorg. & Med. Chem. 17, 830-847, 2009.
2D-QSAR of purine-scaffold novel class of Hsp90 binders that inhibit the proliferation of cancer cells Supriya Singh and A.K. Saxena Med. Chem. Res., 17, 290-296, 2008.
2D-QSAR studies on new stilbene derivatives of resveratrol as a new selective aryl hydrocarbon receptor Tanvee Tripathi, A.K. Saxena Med. Chem. Res., 17, 212-218, 2008.
2-Thiazolylimino/Heteroarylimino-5-arylidene-4-thiazolidinones as New Agents with SHP-2 Inhibitory Action A. Geronikaki, P. Eleftheriou, P. Vicini, I. Alam, A. Dixit and A.K. Saxena J. Med. Chem., 51, 5221–5228, 2008.
An investigation of structurally diverse carbamates for acetylcholinesterase (AChE) inhibition using 3D-QSAR analysis Kuldeep K. Roy, Anshuman Dixit, Anil K. Saxena J. Mol. Graph. and Model., 27, 197-208, 2008.
Synthesis and QSAR studies of thiosemicarbazides, 1,2,4-triazoles, 1,3,4-thiadiazoles and 1,3,4-oxadiazoles derivatives as potential antibacterial agents. N.C. Desai, A.M. Bhavsar, M.D. Shah & A.K. Saxena Ind. J. Chem. 47B, 579-585, 2008.
Computer-Aided Discovery of Anti-Inflammatory Thiazolidinones with Dual Cyclooxygenase/ Lipoxygenase Inhibition A.A. Geronikaki, A.A. Lagunin, D.I. Hadjipavlou-Litina, P.T. Eleftheriou, D.A. Filimonov, V.V. Poroikov, I. Alam, and A.K. Saxena J. Med. Chem. 51, 1601–1609, 2008.
Internet resources in GPCR modeling A.K. Saxena, I. Alam, A. Dixit and M. Saxena SAR and QSAR in Environmental Research 25, 11-25, 2008.
QSAR analysis of PPAR-? agonists as anti-diabetic agents A. Dixit and A.K. Saxena Eur. J. Med. Chem. 43, 73-80, 2008.
Rational design, synthesis and evaluation of (6aR*,11bS*)-1-(4- fluorophenyl)-4-{7-[4-(4-fluoro-phenyl)-4-oxobutyl]1,2,3,4,6,6a,7, 11b,12,12a(RS)-decahydropyrazino-[2',1':6,1]pyrido[3,4-b]indol-
2-yl}-butan-1-one as a potential neuroleptic agent R. Chakrabarty, J. Rao, A. Anand, A. Deb Roy, R.Roy, G. Shankar, P.R. Dua and Anil K. Saxena Bioorg. & Med. Chem. 15, 7361-7367, 2007.
Investigation of the barrier to the rotation of carbamate and amide C–N bonds in antidepressant (6aR*,11bS*)-7-[carbobenzyloxy-l-alanyl]-2-[(4-methylphenyl)sulfonyl]-1,2,3,4,6,6a,7,11b,2,12a(S)-decahydropyrazino[2',1':6,1]pyrido[3,4-b]indole by dynamic NMR and molecular mechanics A. Anand, A.D. Roy, R. Chakrabarty, A.K. Saxena and R. Roy Tetrahedron, 63, 5236–5243, 2007.
Synthesis and QSAR studies on hypotensive 1-[3-(4-substituted phenylthio) propyl]-4-(substituted phenyl) piperazines A.K. Saxena, J. Rao, R. Chakrabarty, M. Saxena and R.C. Srimal Bio. and Med. Chem. Letter, 17, 1708-1712, 2007.
Computer-aided drug design: Integration of structure-based and ligand-based approaches in drug design P. Prathipati, A. Dixit and A.K. Saxena Curr. Comp.Aided Drug Design 3, 341-352, 2007.
a-Amino acid derivatives as proton pump inhibitors and potent anti-ulcer agents P. Sharma, S. Singh, T.I. Siddiqui, V.S. Singh, B. Kundu, P. Prathipati, A.K. Saxena, D.K. Dikshit,, L. Rastogi, C. Dixit, M.B. Gupta, G.K. Patnaik & M. Dikshit Eur. J. Med. Chem. 42, 386-393, 2007.
BIOSUITE: A Comprehensive bioinformatics software suite A. Dixit, P. Prathipati, S. Kashaw, A.K. Saxena, M. Vidyasagar, P.V. Bharatam, … et al. Current Science, 92, 29-38, 2007.
Synthesis of some substituted pyrazinopyridoindoles and 3D QSAR studies along with related compounds: Piperazines, piperidines, pyrazinoisoquinolines, and diphenhydramine, and its semi-rigid analogs as antihistamines (H1) M. Saxena, S. Gaur, P. Prathipati and A.K. Saxena, Bioorg. and Med. Chem. 14, 8249-8258, 2006.
3D-QSAR Studies on Protein Tyrosine Phosphatase 1B Inhibitors: Comparison of the Quality and Predictivity among 3D QSAR Models Obtained From Different Conformer Based Alignment. Gyanendra Pandey & A.K. Saxena, J. Chem. Inf. Model. 46, 2579-2590, 2006.
Collection and preparation of molecular databases for virtual screening A.K. Saxena, P. Prathipati SAR and QSAR in Environmental Research 17, 371-392, 2006
QSAR analysis of the time- and dose-dependent anti-inflammatory in vivo activity of substituted-imidazo[1,2-a]pyridines using artificial neural networks A.K. Saxena and K.-J. Schaper QSAR Comb. Sci. 25, 590-597, 2006
QSAR studies on cis-hexa and tetrahydrophthalazinones: A new class of PDE-4 inhibitors. M. Lakshmi, A. Dixit and A.K. Saxena, Ind. J. Chem., 45A, 34-45, 2006.
Evaluation of binary QSAR models derived from LUDI and MOE scoring functions for structure based virtual screening. P. Prathipati and A.K. Saxena, J. Chem. Inf. Model., 46, 39-51, 2006.
Characterization of beta3 Adrenergic Receptor: Determination of Pharmacophore and 3D QSAR models for ?3 Adrenergic Receptor Agonism P. Prathipati and A.K. Saxena, J. Comp. Aided Mol. Design, 19, 93-110, 2005.
Design and synthesis of new antihistamines as malarial choloroquin resistance reversal agents M. Saxena, R. Chakravarty, S. Gaur, R. Raghubir, S.K. Puri and A.K. Saxena Infection, 33, 198, 2005.
Computer aided molecular modelling studies in anti-tubercular agent: Pharmacophore and CoMFA models of pyrazinamides (PZA analogues) A.K. Saxena Infection, 33, 194, 2005.
CoMFA and docking studies on Glycogen Phosphorylase a inhibitors as antidiabetic agents P. Prathipati G. Pandey and A.K. Saxena J. Chem. Inf. Model., 45, 136 -145, 2005
Research papers 168
Review/articles in Books/Monographs 18
Patents (Granted/ filed) 70
Papers presented 144
Invited lectures 156

Invention of the new drugs/candidate drugs / lead molecules:

  • Centbutidole licensed to Chemosyn Ltd. for marketing by the then Honorable Prime Minister of India (late) Shri. Rajiv Gandhi in 1986.
  • Parvosine, a candidate drug for BPH licensed by Ranbaxy Laboratories Ltd. To Shwartz Germany went up to clinical trials phase-III
  • CDRI 93/478 for CVS disorders  and CDRI-78-103 for CNS depression (safe in toxicity evaluation)
  • Antithrombotic candidate drugs S002-329 & 333 under development (Patent No. PCT/IN0400417 of dated 27-12-04)
  • Antialzheimer agents S002-185 & 246 as leading candidate molecules (Patent No. PCT/IN0400427 of dated 28-12-04)
  • Development of antihypertensive candidate molecule (CENTHAQUIN) went up to phase I
  • Antithrombotic (S002-333); Antialzheimer (S009-073, S009-074, S009-2021); antituberculosis (S009-1588); antiischemic (S010-1827, S010-1828) for detailed evaluation  and drug development.

Creation & establishment of a center of excellence in emerging areas of Drug Discovery Research: A premier centre on QSAR and computer aided drug design in India at CDRI by:


  • Initiating the discipline of QSAR by own initiative in 1974-75 and presenting the work carried out at CDRI in an International symposium on Drug design in 1976 in which the world leaders of this area like Prof. C. Hansch, Prof. P. Goodford, Prof. J.K. Seydel were present who appreciated and offered Post-Doc Fellowship.
  • Propagation of this discipline in India by arranging the workshops in CDRI, Lucknow (1987 & 1991), UDCT, Mumbai (1992, 1993), CPS, Manipal (1993), NCL, Pune (1993) and by delivering lectures in the workshops as well as at other places all over the country and abroad.
  • Publishing papers (>80 in national & international journals including the highest ranking journals of this discipline like JCIM, SAR & QSAR, QSAR Comb. Sci.) and first review article on QSAR from India in leading world periodical “Progress in Drug Research” in 1979.
  • Generating the Human Resources in this area by training >150 Ph.D./ PG students from all over the country.

Contributed major part in the Drug Design module of Biosuite software (launched by the Hon’ble President of India Dr. A.P.J. Kalam in 2004) developed by TCS under NMITLI programme.


In the dissemination of the knowledge related to drug design & discovery by lecturing (>100) in India & abroad and through the organization of a series of international symposium ‘Current Trends in Drug Discovery Research’ “CTDDR”-2001, 2004, 2007 & 2010

 Students working (JRF/SRF)

  • Mr. Amit Kumar Gupta
  • Mr. Imran Khan
  • Mr. Vishal Balaramnavar
  • Mr. Shome Shankar Bhunia
  • Mr. Chandra S. Azad
  • Ms. Kanika Varshney

Additional Information

    • Journal of Medicinal Chemistry recognizes as an Outstanding Reviewer in 2012.
    • External Member, Research Development Committee of the Department of Biotechnology, Integral University, Lucknow.
    • Member, Board of International Charitable Foundations’ (Scientific Partnership) Coordinating Board, Russia.
    • Reviewer of papers in several journals including Journal of Medicinal Chemistry, Journal of Chemical Information Modeling, Bioorganic Medicinal Chemistry, Bioorganic Medicinal Chemistry Letters, International Journal of QSAR, several Indian journals, etc.