[HTML][HTML] Molecular modeling in drug discovery

TI Adelusi, AQK Oyedele, ID Boyenle… - Informatics in Medicine …, 2022 - Elsevier
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

[HTML][HTML] Consensus scoring-based virtual screening and molecular dynamics simulation of some TNF-alpha inhibitors

ID Boyenle, TI Adelusi, AT Ogunlana… - Informatics in Medicine …, 2022 - Elsevier
Abstract Inhibition of Tumor Necrosis Factor-alpha (TNF-alpha) represents a therapeutic
approach towards the management or treatment of various inflammatory diseases like …

[HTML][HTML] Therapeutic Potential of Momordicine I from Momordica charantia: Cardiovascular Benefits and Mechanisms

PF Kao, CH Cheng, TH Cheng, JC Liu… - International journal of …, 2024 - mdpi.com
Momordica charantia (bitter melon), a traditional medicinal plant, has been demonstrated to
have potential in managing diabetes, gastrointestinal problems, and infections. Among its …

Integrated virtual screening and molecular dynamics simulation revealed promising drug candidates of p53-MDM2 interaction

AQK Oyedele, TI Adelusi, AT Ogunlana… - Journal of Molecular …, 2022 - Springer
In the vast majority of malignancies, the p53 tumor suppressor pathway is compromised. In
some cancer cells, high levels of MDM2 polyubiquitinate p53 and mark it for destruction …

Computational-based drug design of novel small molecules targeting p53-MDMX interaction

AU Egbemhenghe, OE Aderemi… - Journal of …, 2024 - Taylor & Francis
The regulation of the p53 tumor suppressor pathway is critically dependent on the activity of
Murine Double Minute 2 (MDM2) and Murine Double Minute X (MDMX) proteins. In certain …

De novo antioxidant peptide design via machine learning and DFT studies

P Hesamzadeh, A Seif, K Mahmoudzadeh… - Scientific Reports, 2024 - nature.com
Antioxidant peptides (AOPs) are highly valued in food and pharmaceutical industries due to
their significant role in human function. This study introduces a novel approach to identifying …

[HTML][HTML] Reinstating apoptosis using putative Bcl-xL natural product inhibitors: Molecular docking and ADMETox profiling investigations

ID Boyenle, AT Ogunlana, AQK Oyedele… - Journal of Taibah …, 2023 - Elsevier
Objectives While a fine balance in the pro-apoptotic and anti-apoptotic family members of
the B-cell lymphoma-2 (Bcl-2) protein family represents a normal signaling profile, a tilt in …

Promising disruptors of p53-MDM2 dimerization from some medicinal plant phytochemicals: a molecular modeling study

AQK Oyedele, TI Adelusi, AT Ogunlana… - Journal of …, 2023 - Taylor & Francis
Cancer is a major global health issue that has a high mortality rate. p53, which functions as
a tumor suppressor, is critical in preventing tumor development by regulating the cell cycle …

Chlorogenic Acid Mitigates Ferroptosis by Activating the Nrf2/GPX4 Pathway through Keap1 Blockade in Vascular Dementia Rats

W Shan, G Liu, C Deng, Y Wei… - Journal of Food …, 2024 - Wiley Online Library
Chlorogenic acid (CGA) is a dietary phenolic acid widely distributed in daily food and plants,
but its role in vascular dementia (VaD) is still unclear. Hence, this study aimed to investigate …

Predicting Plasmodium falciparum kinase inhibitors from antimalarial medicinal herbs using computational modeling approach

TI Adelusi, TO Ojo, OQ Bolaji, MP Oyewole… - In Silico …, 2023 - Springer
Malaria remains a significant public health challenge, with resistance to available drugs
necessitating the development of novel therapies targeting invasion-dependent proteins …