Molecular Docking Simulation Based Virtual Screening for The Design of Potential Inhibitors of Heme Oxygenase of Corney Bacterium Diphtheria.
Somdutt Mujwar1, Raghav Mishra2, Isha Tomer3, Alekh Gour4
1(Dr. SomduttMujwar), Assistant Professor, Institute of Pharmaceutical Research, GLA University, Mathura-281406, Uttar Pradesh, India.
2Mr. Raghav Mishra, Assistant Professor, Institute of Pharmaceutical Research, GLA University, Mathura-281406, Uttar Pradesh, India.
3Mrs. Isha Tomer, Assistant Professor, Institute of Pharmaceutical Research, GLA University, Mathura-281406, Uttar Pradesh, India.
4Dr. Alekh Gour, Assistant Professor, Department of Biological Management, Goa Institute of Management, Sanquelim-403505, Goa, India.
Manuscript received on 11 March 2019 | Revised Manuscript received on 16 March 2019 | Manuscript published on 30 July 2019 | PP: 1086-1091 | Volume-8 Issue-2, July 2019 | Retrieval Number: A3411058119/19©BEIESP | DOI: 10.35940/ijrte.A3411.078219
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: Diphtheria is an infectious human disorder affecting upper respiratory tract which is characterized by fever, sore throat, and malaise. It is caused by Corynebacterium diphtheria and other pathogenic strains of Corynebacterium. The pathogen invades in the nasopharynx and infects the host by releasing an exotoxin leading to the severe concerns in thekidneys, nervous system and cardiac muscles. Sometimes diphtheria infections may be fatal because of the circulatory failure caused by myocarditis.Hemeoxygenase is the rate limiting enzyme in heme degradation and catalyzes the NADPH-cytochrome P450 reductase-dependent cleavage of heme to biliverdin with the release of iron and carbon monoxide. In the present paper we have performed molecular docking simulation based in-silico virtual screening of an NCI diversity set-II containing 1593 diverse ligands to identify potential inhibitor of the Heme oxidase enzyme of Corneybacterium diphtheria. The lead molecules are shortlisted on the basis of their binding energy and these molecules are supposed to be further evaluated experimentally for development of a newer therapy for the treatment of diphtheria.
Keywords: Corney Bacterium Diphtheria; Diphtheria; Heme Oxygenase: Molecular Docking: Virtual Screening.
Scope of the Article: Simulation Optimization and Risk Management