[HTML][HTML] A practical guide to large-scale docking
Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …
common in early drug and probe discovery. As computer efficiency has improved and …
[HTML][HTML] In silico methods for identification of potential active sites of therapeutic targets
J Liao, Q Wang, F Wu, Z Huang - Molecules, 2022 - mdpi.com
Target identification is an important step in drug discovery, and computer-aided drug target
identification methods are attracting more attention compared with traditional drug target …
identification methods are attracting more attention compared with traditional drug target …
Targeting cryptic-orthosteric site of PD-L1 for inhibitor identification using structure-guided approach
Approved mAbs that block the protein-protein interaction (PPI) interface of the PD-1/PD-L1
immune checkpoint axis have led to significant improvements in cancer treatment. Despite …
immune checkpoint axis have led to significant improvements in cancer treatment. Despite …
Computer-assisted design of macrocyclic chelators for actinium-225 radiotherapeutics
Actinium-225 (225Ac) is an excellent candidate for targeted radiotherapeutic applications for
treating cancer, because of its 10-day half-life and emission of four high-energy α2+ …
treating cancer, because of its 10-day half-life and emission of four high-energy α2+ …
Identification of novel benzimidazole-based small molecule targeting dual targets Tankyrase and Bcl2 to induce apoptosis in Colon cancer
Tankyrase is a crucial protein involved in the regulation of various proteins, among which
the Wnt/ß catenin pathway and TERF1 are the main critical pathway proteins. Deregulation …
the Wnt/ß catenin pathway and TERF1 are the main critical pathway proteins. Deregulation …
[HTML][HTML] In silico identification of drug candidates against COVID-19
The COVID-19 pandemic has caused unprecedented health and economic crisis throughout
the world. However, there is no effective medication or therapeutic strategy for treatment of …
the world. However, there is no effective medication or therapeutic strategy for treatment of …
[HTML][HTML] Anticancer Drug Discovery Based on Natural Products: From Computational Approaches to Clinical Studies
Globally, malignancies cause one out of six mortalities, which is a serious health problem.
Cancer therapy has always been challenging, apart from major advances in …
Cancer therapy has always been challenging, apart from major advances in …
A combined in silico approaches of 2D-QSAR, molecular docking, molecular dynamics and ADMET prediction of anti-cancer inhibitor activity for actinonin derivatives
Inhibition of human mitochondrial peptide deformylase (HsPDF) plays a major role in
reducing growth, proliferation, and cellular cancer survival. In this work, a series of 32 …
reducing growth, proliferation, and cellular cancer survival. In this work, a series of 32 …
Antiangiogenic potential of phytochemicals from Clerodendrum inerme (L.) Gaertn investigated through in silico and quantum computational methods
N Yasmeen, AA Chaudhary, S Khan, PV Ayyar… - Molecular Diversity, 2024 - Springer
Suppressing vascular endothelial growth factor (VEGF), its receptor (VEGFR2), and the
VEGF/VEGFR2 signaling cascade system to inhibit angiogenesis has emerged as a …
VEGF/VEGFR2 signaling cascade system to inhibit angiogenesis has emerged as a …
Computational Methods for Molecular Understanding of the Antibiotic‐Aminoacyl tRNA Synthetase Interaction
S Chowdhury, P Ghosh, N Nandi - Current Protocols, 2023 - Wiley Online Library
Developing an understanding of the interactions between an antibiotic and its binding site in
a pathogen cell is the key to antibiotic design—an important cost‐saving methodology …
a pathogen cell is the key to antibiotic design—an important cost‐saving methodology …