Open AccessA Molecular Docking Studies of a Few of Derivatives of Nitro Ketene Dithiols , Decalin-β-keto Ester Enolate and Furo Pyrazole Derivatives for Mycobacterium Tuberculosis
Author(s) -
S. Vijayalakshmi,
S. Rajamathe
Publication year - 2022
Publication title -
shanlax international journal of arts, science and humanities (online)
Language(s) - English
Resource type - Journals
ISSN - 2582-0397
DOI - 10.34293/sijash.v9i3.4348
Subject(s) - lipinski's rule of five , mycobacterium tuberculosis , chemistry , docking (animal) , pyrazole , in silico , tuberculosis , combinatorial chemistry , stereochemistry , biochemistry , medicine , nursing , pathology , gene
Tuberculosis (TB) is a common and often mortal bacterial infectious disease caused by constrains pathogens (Mycobacterium). The present study is about the in silico drug screening of 75 (Nitrogen, sulfur, and oxygen-containing) derivatives of Nitroketen dithiol, decalin-β- keto ester enolate, and Furo pyrazole to control the viral growth by blocking the active site of Tuberculosis protein 1L9U. After docking 75 ligand molecules, three hits were selected based on the binding affinities. Lipinski’s rule, the hydrogen bonding, and drug-likeness were also investigated for their potentiality as suitable drug candidates. The present analysis identifies three derivatives of nitro ketene dithiol, which can be used as a potentially better drug candidate to the commercial drug Rifampicin, which is used for the treatment of Tuberculosis. These three compounds have better binding and drug properties with a simple structure; it is of interest to consider them for further in-vitro and in vivo evaluation to declare them as better drug candidates for TB.