Selective inhibitors of medium-size S1′ pocket matrix metalloproteinases: a stepping stone of future drug discovery

SK Baidya, S Banerjee, N Adhikari… - Journal of Medicinal …, 2022 - ACS Publications
Among various matrix metalloproteinases (MMPs), MMPs having medium-size S1′ pockets
are established as promising biomolecular targets for executing crucial roles in cancer …

Potential matrix metalloproteinase 2 and 9 inhibitors identified from Ehretia species for the treatment of chronic wounds-Computational drug discovery approaches

SO Oselusi, NRS Sibuyi, DR Martin, M Meyer… - Computers in Biology …, 2025 - Elsevier
Matrix metalloproteinases (MMPs) serve as prognostic factors in several pathophysiological
conditions, including chronic wounds. Therefore, they are considered important therapeutic …

[HTML][HTML] Predicting the bioactivity of 2-alkoxycarbonylallyl esters as potential antiproliferative agents against pancreatic cancer (MiaPaCa-2) cell lines: GFA-based …

OE Oyeneyin, BS Obadawo, AA Olanrewaju… - Journal of Genetic …, 2021 - Elsevier
Background The number of cancer-related deaths is on the increase, combating this deadly
disease has proved difficult owing to resistance and some serious side effects associated …

An exploration of the antiproliferative potential of chalcones and dihydropyrazole derivatives in prostate cancer via androgen receptor: combined QSAR, machine …

OE Oyeneyin, BS Obadawo, DS Metibemu… - Physical Chemistry …, 2022 - physchemres.org
In this study, the antiproliferative activities of some chalcones and dihydro pyrazole
derivatives in prostate cancer were investigated via the androgen receptor using the QSAR …

Defatted Wheat Germ Protein-Derived Peptides Showed Multiple Biological Activities from the Stomach to Small Intestine: In Silico and In Vitro Approaches

BGK Madhavi, AM Wijethunga… - Journal of Agricultural …, 2024 - ACS Publications
This study aimed to test the hypothesis that bioactive peptides can exert multiple bioactivities
at different sites in the gastrointestinal tract. Our previous research identified 33 gastric …

Molecular Docking: An Emerging Tool for Target-Based Cancer Therapy

P Uppathi, S Rajakumari… - Critical Reviews™ in …, 2025 - dl.begellhouse.com
Molecular docking is a structure-based computational technique that plays a major role in
drug discovery. Molecular docking enhances the efficacy of determining the metabolic …

Single Hidden Layer Intelligent Approach to Modeling Relative Cooling Power of Rare-Earth-Transition-Metal-Based Refrigerants for Sustainable Magnetic …

A Alqahtani - Sustainability, 2024 - mdpi.com
Solid-state magnetocaloric-based magnetic refrigeration offers green and sustainable
refrigeration with improved efficiency, compactness and environmental friendliness …

[PDF][PDF] Investigation into the molecular properties of 3-(4-hydroxyphenyl) prop-2-en-1-one 4-phenyl Schiff base and some of its derivatives-DFT and molecular docking …

OE Oyeneyin, IA Adejoro, BS Obadawo… - Science …, 2021 - researchgate.net
The structure-property relationship is important in understanding molecular behaviors and
their best-fit areas of applications. 3-(4-hydroxyphenyl) prop-2-en-1-one 4-phenyl Schiff …

[PDF][PDF] Prediction of the antiproliferative effects of some benzimidazole-chalcone derivatives against MCF-7 breast cancer cell lines: QSAR and molecular docking …

OE Oyeneyin, CG Iwegbulam, N Ipinloju, BF Olajide… - Org. Commun, 2022 - acgpubs.org
Cancer remains a threat to human existence owing the high number of deaths associated
with it. Combating cancer has continued to garner interest from pharmaceutical companies …

[PDF][PDF] 3D-QSAR and molecular docking approaches for the identification of novel phyto-inhibitors of the cyclin-dependent kinase 4

DS Metibemu - Sci. Lett, 2021 - researchgate.net
Abstract Cyclin-dependent kinase 4 (CDK4) is an important target in designing anticancer
drugs. The activation of CDK4 results in phosphorylation of the retinoblastoma gene product …