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Vol. 28 No. 12 (2016): Vol 28 Issue 12

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Molecular Docking Simulation of Small Diverse Chemical Molecules Based Virtual Screening for Treatment of Tuberculosis

https://doi.org/10.14233/ajchem.2016.20021
Mohammad Rizwan Khan
School of Pharmacy, Devi Ahilya Vishwavidyalaya, Indore-452 012, India
Love Kumar Soni
School of Pharmacy, Devi Ahilya Vishwavidyalaya, Indore-452 012, India

Corresponding Author(s) : Mohammad Rizwan Khan

khanrizwanr21@gmail.com

Asian Journal of Chemistry, Vol. 28 No. 12 (2016): Vol 28 Issue 12

Abstract

Molecular docking simulation based virtual screening with ligand library having benzotriazole derivatives have been performed to identify possible lead molecules to inhibit cytochrome P450 14a-sterol demethylase (CYP51) enzyme for treatment of tuberculor infection. Further these virtually screened lead molecules having best binding energy are tested for absorption, distribution, metabolism, elimination and toxicity (ADMET) profiling for design of novel lead inhibitors for treatment of tuberculosis infection by using phenomenon of bioisoesterism.

Keywords

Molecular docking simulation Virtual Screening Infectious disease Benzotriazole Antimicrobial
Khan, M. R., & Soni, L. K. (2016). Molecular Docking Simulation of Small Diverse Chemical Molecules Based Virtual Screening for Treatment of Tuberculosis. Asian Journal of Chemistry, 28(12), 2617–2621. https://doi.org/10.14233/ajchem.2016.20021
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