Apr 29, 2020

Investigation of the anti-TB potential of selected alkaloid constituents using molecular docking approach

BioRxiv : the Preprint Server for Biology
Mohammad Kawsar Sharif SiamZ. Zafroon

Abstract

Mycobacterium tuberculosis, the leading bacterial killer disease worldwide, causes Human tuberculosis (TB). Due to the growing problem of drug resistant Mycobacterium tuberculosis strains, new anti-TB drugs are urgently needed. Natural sources such as plant extracts have long played an important role in tuberculosis management and can be used as a template to design new drugs. A wide screening of natural sources is time consuming but the process can be significantly sped up using molecular docking. In this study, we used a molecular docking approach to investigate the interactions between selected natural constituents and three proteins MtPanK, MtDprE1 and MtKasA involved in the physiological functions of Mycobacterium tuberculosis which are necessary for the bacteria to survive and cause disease. The molecular docking score, a score that accounts for the binding affinity between a ligand and a target protein, for each protein was calculated against 150 chemical constituents of different classes to estimate the binding free energy. The docking scores represent the binding free energy. The best docking scores indicates the highest ligand protein binding which is indicated by the lowest energy value. Among the natural constituent...Continue Reading

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Mentioned in this Paper

Biochemical Pathway
Size
Cancer Pathway
Genes
Somatic Mutation
License
Malignant Neoplasms
Software Tools

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