[HTML][HTML] Computer-aided drug design in anti-cancer drug discovery: What have we learnt and what is the way forward?

O Iwaloye, PO Ottu, F Olawale, OO Babalola… - Informatics in Medicine …, 2023 - Elsevier
The escalating prevalence of cancer on a global scale, coupled with the inadequacies of
present-day therapies and the emergence of drug-resistant cancer strains, has necessitated …

[HTML][HTML] Exploration of Cannabis constituents as potential candidates against diabetes mellitus disease using molecular docking, dynamics simulations and ADMET …

O Abchir, O Daoui, H Nour, I Yamari, S Elkhattabi… - Scientific African, 2023 - Elsevier
Diabetes Mellitus is one of the deadliest diseases in the world, while the current medications
against this disease like acarbose represent many side effects such as diarrhea and …

2-Amino thiazole derivatives as prospective aurora kinase inhibitors against breast cancer: QSAR, ADMET prediction, molecular docking, and molecular dynamic …

S Bathula, M Sankaranarayanan, B Malgija… - ACS …, 2023 - ACS Publications
The aurora kinase is a key enzyme that is implicated in tumor growth. Research revealed
that small molecules that target aurora kinase have beneficial effects as anticancer agents …

Repositioning Cannabinoids and Terpenes as Novel EGFR-TKIs Candidates for Targeted Therapy Against Cancer: A virtual screening model using CADD and …

O Daoui, SN Mali, K Elkhattabi, S Elkhattabi, S Chtita - Heliyon, 2023 - cell.com
This study examines the potential of Cannabis sativa L. plants to be repurposed as
therapeutic agents for cancer treatment through designing of hybrid Epidermal growth factor …

[HTML][HTML] Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents

S El Rhabori, M Alaqarbeh, A El Aissouq… - Chemical Physics …, 2024 - Elsevier
Breast cancer is the most frequent form of malignant tumor in women, and represents a
major public health problem due to its high mortality rate. Although a multitude of therapeutic …

Recent advances in natural products with anti-leukemia and anti-lymphoma activities

ZG Sun, CJ Yao, I Ullah, HL Zhu - Mini Reviews in Medicinal …, 2024 - benthamdirect.com
Leukemia and lymphoma are the most common blood cancers, which pose a critical threat
to the health of adults and children. The total incidence and mortality rates of both are …

Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations

M Ouabane, K Zaki, K Tabti, M Alaqarbeh… - Computers in Biology …, 2024 - Elsevier
It is challenging to model the toxicity of nitroaromatic compounds due to limited experimental
data. Nitrobenzene derivatives are commonly used in industry and can lead to …

In silico anticancer activity of isoxazolidine and isoxazolines derivatives: DFT study, ADMET prediction, and molecular docking

MD Mellaoui, K Zaki, K Abbiche, A Imjjad… - Journal of Molecular …, 2024 - Elsevier
This study presents a comprehensive analysis of six isoxazolidine and isoxazoline
derivatives, employing a multifaceted approach that integrates Density Functional Theory …

Boosting Sinh Cosh Optimizer and arithmetic optimization algorithm for improved prediction of biological activities for indoloquinoline derivatives

RA Ibrahim, MAS Aly, YS Moemen, IET El Sayed… - Chemosphere, 2024 - Elsevier
Abstract Quantitative Structure Activity Relation (QSAR) models are mathematical
techniques used to link structural characteristics with biological activities, thus considered a …

[HTML][HTML] Perturbation theory machine learning model for phenotypic early antineoplastic drug Discovery: design of virtual Anti-lung-cancer agents

VV Kleandrova, MNDS Cordeiro, A Speck-Planche - Applied Sciences, 2024 - mdpi.com
Lung cancer is the most diagnosed malignant neoplasm worldwide and it is associated with
great mortality. Currently, develo** antineoplastic agents is a challenging, time …