The department is engaged in the following areas of research
Identification and validation of novel target sites for various therapeutic areas :
Design and synthesis of new chemical entities as anticancer, antileishmanial, broad-spectrum antimalarial, antituberculosis, antihypertensive, antiinflammatory, antidiabatic, anti-viral compounds and multi-drug resistance reversal agents.
Asymmetric Synthesis :
Development of methodologies for catalytic asymmetric synthesis-dynamic kinetic resolution, asymmetric protonation/ deprotonation, asymmetric epoxidation, asymmetric aziridation and asymmetric alkylation. Synthesis of chiral drugs.
Combinatorial Chemistry :
Development of novel linkers and analytical protocols; generation of molecular libraries.
Peptide Synthesis :
Synthesis of unnatural amino acids and their incorporation in the peptides of biological importance by using solution- and solid- phase synthesis protocols. Receptor binding studies on the TRH peptides.
Eco-friendly Processes :
Development of new methodologies under solvent free condition, surface mediated reactions, microwave/ ultrasound assisted enhancement of reaction rates. Development of heterogeniuos catalysts. Use of ionic liquids as organo-catalysts- mechanistic investigation for rational design. Use of non-conventional reaction media- reaction in eater with or without any catalytic aid, mechanistic investigation of water catalysis for rational selection of newer reaction in water. Applications of the novel methods for synthesis of drugs, drug intermediates and new chemical entities for various therapeutic areas.
Computer Aided Drug Design :
Molecular modeling methods based on molecular mechanics, Quantum mechanics. Analog based design of – Kinase, Phosphatase, Protease, HMG-CoA reductase, selective COX-2, selective PDE4 inhibitors and hemaglutinin of H1N1 virus. PPAR- g and Angiotensin receptor antagonist, Alzeimer dementia by 3D-QSAR, CoMFA, and docking methods.
Design and synthesis of PPARg agents. 3D QSAR, pharmacophore mapping, virtual screening, molecular docking, de novo design of novel agents for PPARg activity. Computer aided design of GSK3 inhibitors. Quantum chemical studies on the anti-diabetic drugs and leads — sulfonylurea derivatives, DPPIV inhibitors, metformin analogs.
Design and synthesis of anti-malarial agents: Quantum chemical methods in analyzing the reaction mechanism of synthesis of GTU (Guanylthiourea) derivatives as anti-malarial agents. Synthesis of GTU derivatives for PfDHFR inhibition. Quantum chemical analysis of proguanil to cycloguanil conversion. Ab initio studies on the biurets, thiobiurets, etc. analogs of pyrimethamine.
Computational design of novel dedrimers units for anti-diabetic agent.
Computational prediction of SOM of substrates by Cytochromes.
Molecular Dynamic simulations (quantum as well as force field) to understand basics of drug action.
Projects Completed and Ongoing
Projects Completed and Ongoing :
Synthesis of Specific Cystein Proteinase and Tubulin inhibitors as potential Anti-parasitic agents.
Synthesis of 8-aminoquinolines for broad-spectrum anti-malarial activity.
Novel aza-aromatics for tuberculosis activity against M. tuberculosis.
Alkaline-earth, lanthanide and transition metal based catalysts for acylation and nitration reactions under solvent free conditions.
Chemoselective protection of phenols as alkyl ethers and acyl/aroyl esters; oximes as O-alkyl ethers and carboxylic acids as methyl esters exploiting the “Specific Solvation” and “Li+-Coordination” effects.
Chemoselective deprotection of aryl-alkyl ethers and aryl/alkyl esters via in situ “Demand Based” generation of thiolate anions adopting the “Counter-attacking Agent” strategy.
One-pot conversion of aldehydes to nitriles and benzothiazolines under conventional heating and microwave irradiation.
One-pot conversion of carboxylic acids to benzothiazolines, benzoxazolines and benzimidazoles by microwave irradiation under solvent free conditions.
1,5-Diarylpyrazoles and 3,4-diaryloxazolones designed as potential COX-2 inhibitors.
Tetrazole, pyrazole and biphenylic ethers designed as potential HMG-CoA reductase inhibitors.
Azolidindiones, benzofurans and benzothiophenes have been designed as potential protein tyrosin phosphatase 1b inhibitors.
Transition Metal Promoted Carbon-Carbon Bond Formation via Radical Intermediates: Synthesis of Heterocyclic Compounds.
Synthesis of Ischemic Reperfusion Antagonist.
Synthesis of New Chemical Entities as Anti-Leishmanials.
Design and Synthesis of Potential Anti-Malarial Agents Having Blood- and Tissue-Schizontocidal Activity.
Design, synthesis and biological evaluation of PDE4 Inhibitors as Potential Anti-asthma Agents.
Design and synthesis of HDAC Inhibitors as Potential Anti-cancer Agents.
Design, synthesis and biological evaluation of COX/LOX Dual Inhibitors as Potential Anti-inflammatory Agents.
Design, synthesis and biological evaluation of XO Inhibitors as Potential Therapeutic Agents for Gout.
Synthesis of diaryl ethers and diaryl sulfides as novel anti parasitic agents.
Synthesis of small chalcone and stilbene libraries.
Novel catalyst derived from transition, alkali and rare earth metals for electrophilic activation of epoxide for nucliophilic ring opening in stereoselective fashion.
Synthesis of benzopyran, benzothiopyran and naphthopyran derivatives.
Development of new multicomponent reactions for the preparation of imidazoles and their use in synthesis of purines.
The synthesis of tetracyclic indenoindoles and their structural analogs as DNA intercalator and topoisomerase II inhibitor: Organoboron compounds as requisite radical precursors in intramolecular cyclization.