DOCKING STUDIES FOR VARIOUS ANTIBACTERIAL BENZILATE DERIVATIVES


Sudha Rajendran, Brindha Devi P, Charles C Kanakam, Nithya G

Abstract


Objectives: In this study, we have focused on discovering the leads for the enzyme targets of infectious disease tuberculosis. We employed computeraided drug design docking tool,to discover new leads for Mycobacterium tuberculosis (MTB).

Methods: Five compounds were synthesized and they are made to dock into the active site of the enzyme; retrieved from protein data bank.

Results: The docking studies and structure–activity relationship reveals that the compound 2’-chloro-4-methoxy-3nitro benzilic acid after three
different docking strategies reveals that the score was found to be higher compared with others(−5.568 kcal/mol).

Conclusion: On the closer analysis of this molecule, the molecule showed stacking interaction and the compound has also found to be surrounded by non-polar amino acids, which makes this molecule potent toward antibacterial drug discovery.

Keywords: Antibacterials, Docking, Absorption, Distribution, Metabolism and excretion study, Resistance.


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References


Chandirana PR, Premnathb D, Kumara SV. Design, synthesis, molecular docking and antibacterial evaluation of novel n-(6, 11-dioxo-dihydro-5h-benzo [b] carbazol-2yl) benzamide derivatives as potent antibacterial agents. Int J Pharm Pharm Sci 2014;6(6):244-9.

Kumara KS, Krishnamurthy GA, Kumarn AS. Synthesis, characterization, in vitro antimicrobial, anthelmintic and docking studies of new 2-[(e)-{[4-(1h-1, 2, 4-triazol-1 ylmethyl) phenyl] imino} methyl] phenol, and their complexes with 3D metal ions. Int J Pharm Pharm Sci 2016;8(9):134-9.

Koul A, Arnoult E, Lounis N, Guillemont J, Andries K. The challenge of new drug discovery for tuberculosis. Nature 2011;469(7331):483-90.

Hajduk PJ, Greer J. A decade of fragment-based drug design: Strategic advances and lessons learned. Nat Rev Drug Discov 2007;6(3):211-9.

LLC. Maestro, Version 9.3. New York, NY: Schrödinger, LLC; 2015.

Saxena S, Devi PB, Soni V, Yogeeswari P, Sriram D. Identification of novel inhibitors against Mycobacterium tuberculosis L-alanine dehydrogenase (MTB-AlaDH) through structure-based virtual screening. J Mol Graph Model 2014;47:37-43.

Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, et al. Glide: A new approach for rapid, accurate docking and scoring 1. Method and assessment of docking accuracy. J Med Chem2004;47(7):1739-49.

Kawatkar S, Wang H, Czrminski R, Joseph-Mclarthy D. Virtual fragment screening: An exploration of various docking and scoring protocols for fragments using Glide: J Comput Aided Mol Des 2009;23(8):527-39.

Alverez J, Shoichet B, editors. Virtual Screening in Drug Discovery. Boca Raton, Florida: Taylor Francis; 2005.

Dai R, Geders TW, Liu F, Park SW, Schnappinger D, Aldrich CC, et al. Fragment-based exploration of binding site flexibility in Mycobacterium tuberculosis BioA. J Med Chem 2015;58(13):5208-17.

Sudha R, Kanakam CC, Nithya G. Synthesis, characterization and antimicrobial activity of substituted benzilic acids. Chem Tech 2015;8:383-7.

Jennings A, Tennant M. Discovery strategies in a BioPharmaceutical startup: Maximising your chances of success using computational filters. Curr Pharm Des 2005;11:335-44.




About this article

Title

DOCKING STUDIES FOR VARIOUS ANTIBACTERIAL BENZILATE DERIVATIVES

DOI

10.22159/ajpcr.2017.v10i4.16713

Date

01-04-2017

Additional Links

Manuscript Submission

Journal

Asian Journal of Pharmaceutical and Clinical Research
Vol 10 Issue 4 April 2017 Page: 268-271

Print ISSN

0974-2441

Online ISSN

2455-3891

Statistics

22 Views | 48 Downloads

Authors & Affiliations

Sudha Rajendran
Vels University
India

Brindha Devi P

Charles C Kanakam

Nithya G


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