[HTML][HTML] Investigating neuroprotective roles of Bacopa monnieri extracts: Mechanistic insights and therapeutic implications

U Fatima, S Roy, S Ahmad, LA Al-Keridis… - Biomedicine & …, 2022 - Elsevier
Bacopa monnieri (Brahmi) is a well-known perennial, creeping herb of the Indian Ayurveda
system; it contains numerous bioactive phytoconstituents implicated in the therapeutic …

[HTML][HTML] Pharmacophore model-aided virtual screening combined with comparative molecular docking and molecular dynamics for identification of marine natural …

N Thangavel, M Albratty - Arabian Journal of Chemistry, 2022 - Elsevier
Abstract Targeting SARS-CoV-2 papain-like protease using inhibitors is a suitable approach
for inhibition of virus replication and dysregulation of host anti-viral immunity. Engaging all …

Phenolic Composition, Wound Healing, Antinociceptive, and Anticancer Effects of Caralluma europaea Extracts

FEZ Amrati, M Chebaibi, R Galvao de Azevedo… - Molecules, 2023 - mdpi.com
Caralluma europaea (Guss.) is an important medicinal plant widely used in Morocco for
various traditional purposes. Our work aimed to evaluate the phenolic composition, wound …

Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy

MI Hassan, D Anjum, T Mohammad… - Journal of …, 2023 - Taylor & Francis
Abstract Tyrosine-protein kinase Lyn (LynK) has emerged as one of the most attractive
therapeutic targets for cancer and diabetes. In this study, we used a multistep virtual …

Bioactive phytoconstituents as potent inhibitors of tyrosine-protein kinase yes (YES1): Implications in anticancer therapeutics

C Yang, A Alam, FA Alhumaydhi, MS Khan… - Molecules, 2022 - mdpi.com
Tyrosine-protein kinase Yes (YES1) belongs to the Tyrosine-protein kinase family and is
involved in several biological activities, including cell survival, cell–cell adhesion, cell …

Unlocking potential inhibitors for Bruton's tyrosine kinase through in-silico drug repurposing strategies

M Alrouji, LS Benjamin, FA Alhumaydhi… - Scientific Reports, 2023 - nature.com
Bruton's tyrosine kinase (BTK) is a non-receptor protein kinase that plays a crucial role in
various biological processes, including immune system function and cancer development …

Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer's therapeutics employing molecular docking and …

M Alrouji, FA Alhumaydhi, W Al Abdulmonem… - Molecular Diversity, 2023 - Springer
Abstract β-secretase 1 (BACE1) is an enzyme that is involved in generating beta-amyloid
peptides and is believed to have a significant role in the development of Alzheimer's disease …

Discovery of AcrAB-TolC pump inhibitors: Virtual screening and molecular dynamics simulation approach

TV Phan, VTV Nguyen, CHH Nguyen… - Journal of …, 2023 - Taylor & Francis
AcrAB-TolC tripartite efflux pump, which belongs to the RND superfamily, is a main multi-
drug efflux system of Escherichia coli (E. coli) because of the broad resistance on various …

Insights into pralsetinib resistance to the non-gatekeeper RET kinase G810C mutation through molecular dynamics simulations

S Cao, C Tan, A Fei, G Hu, M Fu, J Lv - Journal of Molecular Modeling, 2023 - Springer
Objective RET (rearranged during transfection) kinase, as a transmembrane receptor
tyrosine kinase, is a therapeutic target for several human cancer such as non-small cell lung …

Identification of novel c-Kit inhibitors from natural sources using virtual screening and molecular dynamics simulations

AM Elasbali, WA Al-Soud, EM Elfaki… - Journal of …, 2024 - Taylor & Francis
Abstract The Mast/Stem cell growth factor receptor Kit (c-Kit), a Proto-oncogene c-Kit, is a
tyrosine-protein kinase involved in cell differentiation, proliferation, migration, and survival …