Article: Docking based screening of curcumin derivatives: a novel approach in the inhibition of tubercular DHFR Journal: International Journal of Computational Biology and Drug Design (IJCBDD) 2021 Vol.14 No.4 pp.297 - 314 Abstract: Tuberculosis is one of the main causes of morbidity and mortality across the globe. Mycobacterium tuberculosis can attack any part of the human body and can cause treacherous effects also. It maltreats not only the respiratory system but also many vital organs of the sufferers. Tuberculosis is one of the prevalent diseases and known for its deleterious effect on human beings. The regimen for its cure consists of multiple drugs. The resistance to these drugs is one of the crucial problems that exacerbate this muddle. This paper aims to identify the receptor dihydrofolate reductase as a potential drug target present in the mycobacterium tuberculosis which adds a breakthrough in the alleviation of this illness and may help a bid to fight against resistant strains. The present study consists of the molecular docking simulation of thirty-two reported curcumin derivatives against bacterial dihydrofolate reductase (DHFR) to identify potential lead molecules for inhibition of tubercular bacteria. On the basis of the in-silico studies, the best five ligand molecules for bacterial DHFR were identified. The present study gives a novel insight into the management of tuberculosis through curcumin derivatives. Inderscience Publishers - linking academia, business and industry through research

Title: Docking based screening of curcumin derivatives: a novel approach in the inhibition of tubercular DHFR

Authors: Somdutt Mujwar; Kamal Shah; Jeetendra Kumar Gupta; Alekh Gour

Addresses: Institute of Pharmaceutical Research, GLA University, Mathura-281406, Uttar Pradesh, India ' Institute of Pharmaceutical Research, GLA University, Mathura-281406, Uttar Pradesh, India ' Institute of Pharmaceutical Research, GLA University, Mathura-281406, Uttar Pradesh, India ' Healthcare Management Department, Goa Institute of Management, Goa, 403505, India

Abstract: Tuberculosis is one of the main causes of morbidity and mortality across the globe. Mycobacterium tuberculosis can attack any part of the human body and can cause treacherous effects also. It maltreats not only the respiratory system but also many vital organs of the sufferers. Tuberculosis is one of the prevalent diseases and known for its deleterious effect on human beings. The regimen for its cure consists of multiple drugs. The resistance to these drugs is one of the crucial problems that exacerbate this muddle. This paper aims to identify the receptor dihydrofolate reductase as a potential drug target present in the mycobacterium tuberculosis which adds a breakthrough in the alleviation of this illness and may help a bid to fight against resistant strains. The present study consists of the molecular docking simulation of thirty-two reported curcumin derivatives against bacterial dihydrofolate reductase (DHFR) to identify potential lead molecules for inhibition of tubercular bacteria. On the basis of the in-silico studies, the best five ligand molecules for bacterial DHFR were identified. The present study gives a novel insight into the management of tuberculosis through curcumin derivatives.

Keywords: curcumin; dihydrofolate reductase; mycobacterium tuberculosis; tuberculosis; autodock; docking.

DOI: 10.1504/IJCBDD.2021.118830

International Journal of Computational Biology and Drug Design, 2021 Vol.14 No.4, pp.297 - 314

Accepted: 26 Apr 2021
Published online: 08 Nov 2021 *

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Title: Docking based screening of curcumin derivatives: a novel approach in the inhibition of tubercular DHFR

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