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[HTML][HTML] Computer-aided drug design in anti-cancer drug discovery: What have we learnt and what is the way forward?
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 …
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 …
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 …
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 …
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 …
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 …
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
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 …
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
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 …
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
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 …
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
This study presents a comprehensive analysis of six isoxazolidine and isoxazoline
derivatives, employing a multifaceted approach that integrates Density Functional Theory …
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
Abstract Quantitative Structure Activity Relation (QSAR) models are mathematical
techniques used to link structural characteristics with biological activities, thus considered a …
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
Lung cancer is the most diagnosed malignant neoplasm worldwide and it is associated with
great mortality. Currently, develo** antineoplastic agents is a challenging, time …
great mortality. Currently, develo** antineoplastic agents is a challenging, time …