ppt poster

ppt poster

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  Molecular Docking StudiesOf 4-thaizolidinone: Dual-target Inhibitor of MurD And MurE Ligases Love Kumar Soni, Srijal Patel School of Pharmacy, Devi Ahilya University, Indore-452001, India Email id.: patelsrijalpatel@gmail.com National Workshop on “Recent Trends & Emerging Challenges in Lifestyle Diseases Management” Sponsored by: M.P. Council of Science and Technology, Bhopal Organized by: BM College of Pharmaceutical Education & Research, Indore ABSTRACT Wide spectrum of anti-microbial activities of 4-thiazolidinones is due to the binding of thaizolidine nucleus on murA-G ligase enzyme. A series of 4- thaizolidinones compounds are taken and molecular docking studies were performed using Molegro Virtual Docker on Pdb code – 2Y1O. Common amino acid bindings are observed in the most active compound of the series 4g shows similar amino acid binding as mentioned in pdb data base. OBJECTIVES Commercially available anti-microbial drugs are effective and widely used for the treatment of microbial infections but due to the increase in number of multi-drug resistant microbial pathogens, there is a need to look forward for new and potent antimicrobials. This is a small step towards the development of new 4-thaizolidinone analogous by docking based drug design approach. MATERIALAND METHODS In this pathway Mur ligase enzymes are most suitable target for the development of new class of antimicrobials. On that basis we choose a pdb of E. coli and S. Aureus organism having ligase enzyme (Pdb code: 2Y1O) and perform molecular docking studies of the series. The chemical structures were drawn on ChemDraw Ultra 8.0 and convert into 3D structure by Chem3D Ultra 8.0. Energy minimization is done by Molecular Mechanics 2 and Molecular Orbital Packaging followed by docking process, done by Molegro Virtual Docker -5. Protein Preparation And Cavity Detection Import Molecule And Structure Alignment Docking Wizard, Pose Organizer And Docking Interactions Common Docking Interactions Ligand H-Bond Steric T26_500[A] Thr 36(A), Phe 422(A), Ser 415(A) Thr 36(A), Phe 422(A), Ser 415(A), Ile 139(A) 4g Ser 415(A), Lys 319(A) Glu 162(A), Ile 139(A), Phe 422 (A), Ser 116(A), Lys 319(A) ACKNOWLEDGMENT Authors are thankful to the Hon’ble Vice Chancellor and Head, School of Pharmacy, DAVV, Indore for providing facilities to carry out the research work. REFERENCES 1. Imène K., Roger C. Levesque and Catherine Paradis-Bleau; The biology of Mur ligases as an antibacterial target; Mol. Micro-biology; 1-9(2014). 2. Dattatraya N. Pansare, Nayeem A. Mulla, Chandrakant D. Pawar, Vikas R. Shende, Devanand B. Shinde; One pot three components microwave assisted and conventional synthesis of new 3-(4-chloro-2- hydroxyphenyl)-2-(substituted) thiazolidin-4-one as antimicrobial agents; Bioorg. Med. Chem. Lett.; 24; 3569–3573 (2014). 3. Kouatli Omar, Athina Geronikaki, Panagiotis Zoumpoulakis, Charalabos Camoutsis, Marina Sokovic, Ana Ciric, Jasmina Glamoclija; Novel 4- thiazolidinone derivatives as potential antifungal and antibacterial drugs; Bioorg. Med. Chem.; 18; 426–432 (2010). Ligand MolDock Score Rerank Score Torsions Hbond MW LE1 LE3 Dock Score 4g -117.037 -83.1085 4 -2.538 365.831 -4.876 -3.462 -122.226