QSAR, ADMET, molecular docking, and dynamics studies of 1, 2, 4-triazine-3 (2H)-one derivatives as tubulin inhibitors for breast cancer therapy
Breast cancer remains a leading cause of cancer-related deaths among women globally,
necessitating the development of more effective therapeutic agents with minimal side effects …
necessitating the development of more effective therapeutic agents with minimal side effects …
Detailed experimental performance of two new pyrimidine-pyrazole derivatives as corrosion inhibitors for mild steel in HCl media combined with DFT/MDs simulations …
H Lachhab, N Benzbiria, A Titi, S Echihi… - Colloids and Surfaces A …, 2024 - Elsevier
The corrosion inhibitory potency of two new pyrimidine-pyrazole derivatives, namely N-((3, 5-
dimethyl-1 H-pyrazol-1-yl) methyl) pyrimidin-2-amine (PPA) and ethyl 5-methyl-1-((pyrimidin …
dimethyl-1 H-pyrazol-1-yl) methyl) pyrimidin-2-amine (PPA) and ethyl 5-methyl-1-((pyrimidin …
Design and Optimization of Quinazoline Derivatives as Potent EGFR Inhibitors for Lung Cancer Treatment: A Comprehensive QSAR, ADMET, and Molecular Modeling …
The epidermal growth factor receptor (EGFR) is part of a protein family that controls cell
growth and development. Due to its importance, EGFR has been identified as a suitable …
growth and development. Due to its importance, EGFR has been identified as a suitable …
An in-depth study of indolone derivatives as potential lung cancer treatment
Lung cancer is a type of cancer that begins in the lungs and is one of the leading causes of
cancer-related deaths worldwide. Herein an attempt to explore the relationship between the …
cancer-related deaths worldwide. Herein an attempt to explore the relationship between the …
[HTML][HTML] Bioprospection for antiviral compounds from selected medicinal plants against RNA polymerase of rotavirus A using molecular modelling and density …
Rotavirus A (RVA) infection remains a significant global health challenge, especially in
develo** countries, causing severe dehydrating diarrhoea in children under five years of …
develo** countries, causing severe dehydrating diarrhoea in children under five years of …
[HTML][HTML] Synthesis of azepane-acridine heterocyclic adducts assisted by the catalytic influence of γ-fe2o3@ tio2-vitamin b1 and evaluation of their medicinal potential …
Present work elicits synthesis of novel azepane-acridines, assisted by titania-encapsulated
γFe 2 O 3 nanoparticles supported on Vitamin B1 (γFe 2 O 3@ TiO 2-Vitamin B1) as a new …
γFe 2 O 3 nanoparticles supported on Vitamin B1 (γFe 2 O 3@ TiO 2-Vitamin B1) as a new …
Paraherquamides–A new hope and great expectations of anthelmintic agents: Computational studies
Nematode infections impose a significant health and economic burden, particularly as
parasites develop resistance to existing treatments and evade host defenses. This study …
parasites develop resistance to existing treatments and evade host defenses. This study …
Potent VEGFR-2 inhibitors for resistant breast cancer: a comprehensive 3D-QSAR, ADMET, molecular docking and MMPBSA calculation on triazolopyrazine …
More people are being diagnosed with resistant breast cancer, increasing the urgency of
develo** new effective treatments. Several lines of evidence suggest that blocking the …
develo** new effective treatments. Several lines of evidence suggest that blocking the …
[HTML][HTML] Computational bioprospection of selected plant secondary metabolites against VP7 (capsid protein) of rotavirus A
Despite the global implementation of prequalified oral vaccines by the World Health
Organization (WHO) in numerous countries, rotavirus A (RVA) have continued to be the …
Organization (WHO) in numerous countries, rotavirus A (RVA) have continued to be the …
Computational investigation on [2π+ 4π] cycloaddition mechanisms of buta-1, 3-diene derivatives with sulfur dioxide: DFT and in silico study
The present study explores the [2π+ 4π] cycloaddition reaction with the participation of a
buta-1, 3-diene series with sulfur dioxide. This investigation employs the molecular electron …
buta-1, 3-diene series with sulfur dioxide. This investigation employs the molecular electron …