Record Details

In silico Approaches of Azadirachta indica polypeptides exhibiting antimicrobial and anticancer potential

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title In silico Approaches of Azadirachta indica polypeptides exhibiting antimicrobial and anticancer potential
 
Creator Saiqali, Mohammed Al
Nakuluri, Krishnamurthy
Reddy, A. Venkateshwar
Ghori, Syed Safiullah
Sudhani, Hemanth P. K.
 
Subject Anticancer
Antimicrobial activity
BCL-2
Bioactive polypeptides
Docking
Sortase A
 
Description 73-86
Medicinal plants are a vital source of natural bioactive peptides with broad therapeutic and pharmaceutical applications.
These peptides are emerging as a viable alternative to traditional anticancer drugs and conventional antibiotics and potentially
have the ability to reduce adverse side effects. This study concentrated on the anticancer and antibacterial efficacy of three
bioactive low molecular weight polypeptides (11, 13, and 14 kDa) extracted from neem leaves. The analysis employed
SDS-PAGE peptide profiling followed by sequence elucidation via MALDI TOF spectrometry. The three-dimensional (3D)
structural models and the target proteins BCL-2 and Sortase A were constructed using Modeller9v7 software. The structural
integrity of these models was assessed through molecular dynamics simulations and validated with the SAVES program.
Molecular interactions between the peptides and cancer-associated protein BCL-2, alongside the bacterial enzyme Sortase A,
were explored using molecular docking techniques facilitated by GOLD 3.0.1 software. The docking analysis revealed that the
polypeptides, designated as polypeptide 1 (11kDa), polypeptide 2 (13kDa), polypeptide 3 (14 kDa), exhibited substantial
binding affinity towards both BCL-2 and Staphylococcus aureus Sortase A, with binding energies of 26.96, 21.59, and 26.11
Kcal/mol, respectively. They also inhibited BCL-2 with binding energies of 27.00, 23.13, and 20.31 Kcal/mol, respectively.
Remarkably, polypeptide 1(11 kDa) showed superior efficacy in both anticancer and antimicrobial activities, underscoring its
potential as a candidate for developing novel therapeutic agents against anticancer and antimicrobial infections. The findings of
this study highlight the promising role of plant-derived bioactive polypeptides in the treatment of cancer and microbial
infections.
 
Date 2024-04-26T09:32:36Z
2024-04-26T09:32:36Z
2024-04
 
Type Article
 
Identifier 0976-0512 (Online); 0976-0504 (Print)
http://nopr.niscpr.res.in/handle/123456789/63815
https://doi.org/10.56042/ijnpr.v15i1.6562
 
Language en
 
Relation Int. cl. (2021.01) – A61K 36/00, A61P 31/00, A61P 35/00
 
Publisher NIScPR-CSIR,India
 
Source IJNPR Vol.15(1) [March 2024]