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EXPLORING NOVEL NCEs TARGETING InhA AS PROSPECTIVE KEY COMPOUNDS TO TREAT TUBERCULAR INFECTIONS: A COMPUTATIONAL APPROACH (Record no. 130757)

MARC details
000 -LEADER
fixed length control field 02586nam a2200181 4500
008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION
fixed length control field 250120b |||||||| |||| 00| 0 eng d
100 ## - MAIN ENTRY--PERSONAL NAME
Personal name Pratip K. Chaskar
245 ## - TITLE STATEMENT
Title EXPLORING NOVEL NCEs TARGETING InhA AS PROSPECTIVE KEY COMPOUNDS TO TREAT TUBERCULAR INFECTIONS: A COMPUTATIONAL APPROACH
300 ## - PHYSICAL DESCRIPTION
Extent P.21-35
520 ## - SUMMARY, ETC.
Summary, etc. biblio.abstract The main goal of this research was to investigate unique molecules for potential anti-tubercular properties. These NCEs are targeted as inhibitors of InhA, a pivotal mediator in tubercular infections. This exploration was carried out through computational molecular docking. In lieu of prior research, we conducted an in silico analysis of various potential and reported anti-tubercular and anti-bacterial molecules. The objective was to determine their interaction patterns with InhA (PDB ID: 4TRN) using the AutoDock Vina software. Simulations of molecular docking were carried out using a grid cell with dimensions of 49.4839, 47.3457, and 49.1114 Å, centered at coordinates 3.4082, -36.9200, and 18.0223 Å, respectively. Additionally, the BIOVIA Discovery Studio visualizer software was employed to evaluate two-dimensional (2D) and three-dimensional (3D) interactions between the ligands and specific amino acid residues in the target protein. Lipinski’s rule and the SwissADME database were utilized to analyze physicochemical properties and further support the in silico findings. During this investigation encompassing various novel chemical entities, over 1500 compounds were subjected to screening against the InhA receptor protein. The binding scores varied from –9.9 to –7.3 kcal mol-1. Notably, 40 ligands exhibited strong binding affinities. Furthermore, the ADMET profiles of these compounds fell within acceptable ranges, as observed in silico. Based on our initial findings, it can be concluded that the chosen novel chemical entities possess promising potential as effective anti-tubercular and antibacterial candidates due to their inhibition of the InhA receptor target. These compounds warrant further optimization and validation, potentially serving as novel therapeutic elements for the development of enhanced and safe anti-tubercular molecules.
654 ## - SUBJECT ADDED ENTRY--FACETED TOPICAL TERMS
Subject <a href="InhA ">InhA </a>
-- <a href="Molecular docking ">Molecular docking </a>
-- <a href="SwissADME">SwissADME</a>
-- <a href="absorption ">absorption </a>
-- <a href="distribution ">distribution </a>
-- <a href="metabolism">metabolism</a>
-- <a href="excretion ">excretion </a>
-- <a href="toxicology (ADMET) studies">toxicology (ADMET) studies</a>
700 ## - ADDED ENTRY--PERSONAL NAME
Personal name Rakesh R. Somania
773 0# - HOST ITEM ENTRY
Host Biblionumber 125265
Host Itemnumber 111176
Place, publisher, and date of publication Mumbai Indian Drugs Manufacturer's Association
Title Indian Drugs
International Standard Serial Number 0019-462X
942 ## - ADDED ENTRY ELEMENTS (KOHA)
Koha item type Journal Article
773 0# - HOST ITEM ENTRY
-- JP489
942 ## - ADDED ENTRY ELEMENTS (KOHA)
-- ddc
Holdings
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    Dewey Decimal Classification     SNDT Juhu SNDT Juhu 20/01/2025   JP489.2 20/01/2025 20/01/2025 Journal Article