Exploring innovative strategies for identifying anti-breast cancer compounds by integrating 2D/3D-QSAR, molecular docking analyses, ADMET predictions, molecular …

S El Rhabori, M Alaqarbeh, YEL Allouche… - Journal of Molecular …, 2024‏ - Elsevier
Breast cancer is a crucial global health issue, representing the most frequent cancer and a
major cause of cancer-related mortality of women. The difficulty of treating this disease is …

[HTML][HTML] Antioxidant, Volatile Compounds; Antimicrobial, Anti-Inflammatory, and Dermatoprotective Properties of Cedrus atlantica (Endl.) Manetti Ex Carriere Essential …

N El Hachlafi, HN Mrabti, SH Al-Mijalli, M Jeddi… - Molecules, 2023‏ - mdpi.com
Cedrus atlantica (Endl.) Manetti ex Carriere is an endemic tree possessing valuable health
benefits which has been widely used since time immemorial in international traditional …

Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase

M Abdullahi, A Uzairu, GA Shallangwa… - Journal of …, 2023‏ - Taylor & Francis
The genetic mutability of the influenza virus leads to the existence of drug-resistant strains
which is dangerous, particularly with the lingering coronavirus disease (COVID-19). This …

Evaluation of flavonoids as potential inhibitors of the SARS-CoV-2 main protease and spike RBD: molecular docking, ADMET evaluation and molecular dynamics …

H Hadni, A Fitri, AT Benjelloun, M Benzakour… - Journal of the Indian …, 2022‏ - Elsevier
The 3CLpro main protease and the RDB spike (s) protein of SARS-CoV-2 are critical targets
in the treatment of coronavirus 19 disease (COVID-19), as they are responsible for the …

[HTML][HTML] In silico screening of phytochemicals from Dissotis rotundifolia against Plasmodium falciparum Dihydrofolate Reductase

L Adams, M Afiadenyo, SK Kwofie, MD Wilson… - Phytomedicine Plus, 2023‏ - Elsevier
Background Malaria remains a major health concern in develo** countries with high
morbidity and mortality, especially in pregnant women and infants. A major obstacle to the …

Design of new molecules against cervical cancer using DFT, theoretical spectroscopy, 2D/3D-QSAR, molecular docking, pharmacophore and ADMET investigations

S El Rhabori, A El Aissouq, O Daoui, S Elkhattabi… - Heliyon, 2024‏ - cell.com
Cervical cancer is a major health problem of women. Hormone therapy, via aromatase
inhibition, has been proposed as a promising way of blocking estrogen production as well …

In silico studies of 2-aryloxy-1, 4-naphthoquinone derivatives as antibacterial agents against Escherichia coli using 3D-QSAR, ADMET properties, molecular docking …

K Mkhayar, R Haloui, O Daoui, K Elkhattabi… - Chemical Data …, 2023‏ - Elsevier
In this study, we investigated 30 derivatives of naphthoquinone using 3D-QSAR, drug-
likeness, ADMET, molecular docking, and dynamics techniques in silico. The objective is …

ADMET prediction, docking, DM analysis and antibacterial screening of epoxy furan-clerodanes from Croton hypoleucus

R Velázquez-Jiménez, S González-Montiel… - Journal of Molecular …, 2023‏ - Elsevier
Three new epoxy-clerodanes bearing a furan ring named hypoleins D–F (1− 3) as well as
compounds know hypoleins A− C, and crotonpenes A and B were isolated from roots of …

In silico design of EGFRL858R/T790M/C797S inhibitors via 3D-QSAR, molecular docking, ADMET properties and molecular dynamics simulations

H Hadni, M Elhallaouia - Heliyon, 2022‏ - cell.com
The development of L858R/T790M/C797S mutations in EGFR is one of the main reasons for
the emergence of resistance after third-generation treatment of non-small cell lung cancer …

Exploring novel camphor-derived heterocycles for antimalarial activity: Design, virtual screening, DFT, and molecular docking investigations

A Bendi, AS Bhathiwal, DS Ramakrishna… - Journal of Molecular …, 2024‏ - Elsevier
Nowadays, camphor-based heterocycles have attained the greater focus of the scientific
community due to their specific and target-oriented medicinal properties. Based on the …