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Exploring innovative strategies for identifying anti-breast cancer compounds by integrating 2D/3D-QSAR, molecular docking analyses, ADMET predictions, molecular …
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 …
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 …
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 …
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
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 …
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 …
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 …
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
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 …
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
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 …
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 …
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 …
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
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 …
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
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 …
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
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 …
community due to their specific and target-oriented medicinal properties. Based on the …