Title
Insights from the molecular docking analysis of compounds from Vitex negundo with targets from Klebsiella pneumonia causing urinary tract infection
Authors
SP Preetha1,2, R Arul Salomee Kamalabai1 & KS Jayachandran1*
Affiliation
1Department of Bioinformatics, Bharathidasan University, Tiruchirappalli – 620024; 2Department of Veterinary Pharmacology and Toxicology, Madras Veterinary College, Tamil Nadu Veterinary and Animal Sciences University, Chennai – 600007. *Corresponding author
SP Preetha - E-mail: drsppreetha@gmail.com; Phone: +91 89399 36060;
R Arul Salomee Kamalabai - E-mail: salo.bioinfo@gmail.com; Phone: +91 94886 03938
KS Jayachandran - E-mail: swaminathan.jayachandran@gmail.com; Mobile: +91 86676 18604; ORCID ID: 0000-0002-7846-3422
Article Type
Research Article
Date
Received November 1, 2022; Revised November 29, 2022; Accepted November 30, 2022, Published November 30, 2022
Abstract
Antimicrobial resistance among bacterial strains has emerged out to be a serious threat and contributes to the loss of effectiveness of the common antibiotics. New Delhi metallo-β-lactamase-1 (blaNDM-1) is an enzyme present in several pathogenic bacteria with a high incidence in Klebsiella pneumoniae and plays a crucial role in the development of antibacterial resistance. Mur enzymes are also important alternative drug targets in addition to blaNDM-1 which are crucial for the survival of the bacteria. Vitex negundo is an aromatic medicinal tree with proven antibacterial properties. Fifteen compounds from V. negundo were evaluated for their inhibitory effects on the target proteins blaNDM-1, Mur C, Mur E and Mur F of K. pneumoniae through molecular docking using the Glide (xp) module of Schrodinger. ADME toxicity was also predicted for all the fifteen compounds in the QikProp module. The docking results revealed that the compounds agnuside, negundoside and isoorientin showed promising inhibitory effects on all four targets blaNDM-1, Mur C, Mur E and Mur F of K. pneumoniae with docking scores greater than -7 kcal/mol and reasonable hydrogen bond interactions. The findings of this study provide a lead for developing novel drugs against potent multidrug-resistant K. pneumoniae.
Keywords
Molecular docking, compounds, Vitex negundo, targets, Klebsiella pneumonia, urinary tract infection
Citation
Preetha et al. Bioinformation 18(11): 1062-1068 (2022)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
License
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
