IN SILICO STUDIES FOR VARIOUS ANTIBACTERIAL BENZIL AND ITS SUBSTITUTED ANALOGS


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

Abstract


Objective: The antibacterials have moved on to low levels by more challenges toward antibacterial discovery of drug over an earlier period of 30 years. The resistance pathogens such as Staphylococcus aureus, Mycobacterium tuberculosis (MTB), and Streptococcus pneumoniae are nowadays facing difficulty in effective treatment. This leads to the necessary for the new discovery of drugs for antibacterial activity. The foremost disease in the world among all the infectious disease is found to tuberculosis (TB) which causes high proportions of mortality. Hence, we have decided on identifying the leads for the target of enzymes of infectious disease TB.

Methods: The new leads for MTB have been discovered using computer-aided drug design docking tool. The new compounds identified were made to dock into the enzyme active site retrieved from protein data bank.

Results: After three different docking strategies, the score was found to be 4.558 kcal mol−1 for the compound 2’-chloro-4-methoxy-3-nitro benzyl in structure activity relationship and docking studies.

Conclusion: The molecule shows valuable interactions and also it is found to be surrounded by non-polar amino acids. On further analyzing the compound it is found to be potent to antibacterial drug discovery.


Keywords


Antibacterials, Docking, Resistance, Absorption, Distribution, Metabolism, Excretion study.

| PDF |

References


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;6:211-9.

Cuomow AM. Maestro, Schrödinger. Version 9.3. New York, NY: Limited Liability Company (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. Gilde: A new approach for rapid, accurate docking accuracy: Method and assessment of docking accuracy. J Med Chem 2004;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;23:527-39.

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;58:5208-17.

Sudha R, Kanakam CC, Nithya G. Synthesis, characterization and antimicrobial activity of substituted benzilic acids. Chem Tech 2015;8(10):383-7.

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

Duttaa S, Rayb S, Nagarajanc K. Docking study of some glutamic acid derivatives as potent antineoplastic agents. Int J Pharm Pharm Sci 2014;6(4):419-22.

Sharma RB, Chetia D. Docking studies on quinine analogy for plasmepsin-II of malaria parasite using bioinformatics tools. Int J Pharm Pharm Sci 2013;5(3):681-5.




About this article

Title

IN SILICO STUDIES FOR VARIOUS ANTIBACTERIAL BENZIL AND ITS SUBSTITUTED ANALOGS

Keywords

Antibacterials, Docking, Resistance, Absorption, Distribution, Metabolism, Excretion study.

DOI

10.22159/ajpcr.2017.v10i12.19905

Date

01-12-2017

Additional Links

Manuscript Submission

Journal

Asian Journal of Pharmaceutical and Clinical Research
Vol 10 Issue 12 December 2017 Page: 186-189

Print ISSN

0974-2441

Online ISSN

2455-3891

Statistics

15 Views | 35 Downloads

Authors & Affiliations

Nithya G
Department of Chemistry, School of Basic Sciences, Vels University, Chennai, Tamil Nadu, India. 2Department of Bioengineering, School of Engineering, Vels University, Chennai, Tamil Nadu, India.
India

Sudha R
Department of Chemistry, School of Basic Sciences, Vels University, Chennai, Tamil Nadu, India. 2Department of Bioengineering, School of Engineering, Vels University, Chennai, Tamil Nadu, India.
India

Brindha Devi P
Department of Bioengineering, School of Engineering, Vels University, Chennai, Tamil Nadu, India.
India

Charles C Kanakam
Department of chemistry, Formerly Presidency college, Chennai, Tamil Nadu, India.
India


Article Tools


Email this article (Login required)
Email the author (Login required)

Refbacks

  • There are currently no refbacks.