Virtual screening of natural compounds as selective inhibitors of polo-like kinase-1 at C-terminal polo box and N-terminal catalytic domain

F Olawale, O Iwaloye… - Journal of Biomolecular …, 2022 - Taylor & Francis
The over-expression of Polo-like kinase-1 (PLK1) is associated with cancer prognosis due to
its pivotal role in cell proliferation. The N-terminal catalytic domain (NCD) and C-terminal …

In Silico and In Vitro Screening of Natural Compounds as Broad‐Spectrum β‐Lactamase Inhibitors against Acinetobacter baumannii New Delhi Metallo‐β …

A Vasudevan, DK Kesavan, L Wu, Z Su… - BioMed research …, 2022 - Wiley Online Library
Antibiotic resistance is one of the significant problems globally; there is an increase in
resistance with introducing every new class of antibiotics. Further, this has become one of …

Targeting p53-MDM2 interactions to identify small molecule inhibitors for cancer therapy: beyond “Failure to rescue”

PO Chukwuemeka, HI Umar, O Iwaloye… - Journal of …, 2022 - Taylor & Francis
At present, disrupting p53-MDM2 interactions through small molecule ligands is a promising
approach to safe treatment and management of human cancer. Tumor cells unlike the …

Computational-driven discovery of AI-2 quorum sensing inhibitor targeting the 5′-methylthioadenosine/S-adenosylhomocysteine nucleosidase (MTAN) to combat …

M Kumar, AK Ashok, T Bhat, K Ballamoole… - Computers in Biology …, 2025 - Elsevier
MTAN is an attainable therapeutic target for H. pylori because it may minimize virulence
production, limit resistance, and impair quorum sensing without affecting gut flora. Here, 457 …

Molecular docking, molecular dynamics simulation, and MM/PBSA analysis of ginger phytocompounds as a potential inhibitor of AcrB for treating multidrug-resistant …

M Sahoo, DU Behera, M Gaur… - Journal of Biomolecular …, 2023 - Taylor & Francis
The emergence of Multidrug resistance (MDR) in human pathogens has defected the
existing antibiotics and compelled us to understand more about the basic science behind …

Discovery of novel 5′-methylthioadenosine nucleosidase inhibitors by virtual screening and bioassays

S Chen, X Tan, S Tang, M Xu, X Xu, F Ren… - Journal of Molecular …, 2022 - Elsevier
Abstract Objective 5′-methylthioadenosine nucleosidase (MTAN) is a recognized target for
potential antibacterial agents. In this study, a virtual screening method based on molecular …