Use of molecular docking computational tools in drug discovery
F Stanzione, I Giangreco, JC Cole - Progress in medicinal chemistry, 2021 - Elsevier
Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …
Since first being developed in the 1980s, advancements in the power of computer hardware …
Cathepsins and SARS‐CoV‐2 infection: From pathogenic factors to potential therapeutic targets
S Zhao, M Jiang, H Qing, J Ni - British Journal of Pharmacology, 2023 - Wiley Online Library
Abstract Coronavirus disease‐19 (COVID‐19) is caused by severe acute respiratory
syndrome‐coronavirus‐2 (SARS‐CoV‐2) infection. The COVID‐19 pandemic began in …
syndrome‐coronavirus‐2 (SARS‐CoV‐2) infection. The COVID‐19 pandemic began in …
[HTML][HTML] Discovery of novel TMPRSS2 inhibitors for COVID-19 using in silico fragment-based drug design, molecular docking, molecular dynamics, and quantum …
AA Alzain, FA Elbadwi, FO Alsamani - Informatics in Medicine Unlocked, 2022 - Elsevier
The global expansion of COVID-19 and the mutations of severe acute respiratory syndrome
coronavirus necessitate quick development of treatment and vaccination. Because the …
coronavirus necessitate quick development of treatment and vaccination. Because the …
Antiviral activities of 4H-chromen-4-one scaffold-containing flavonoids against SARS–CoV–2 using computational and in vitro approaches
The widespread outbreak of the novel coronavirus called severe acute respiratory syndrome
coronavirus-2 (SARS-CoV-2) has caused the main health challenge worldwide. This …
coronavirus-2 (SARS-CoV-2) has caused the main health challenge worldwide. This …
Discovery of druggable potent inhibitors of serine proteases and farnesoid X receptor by ligand-based virtual screening to obstruct SARS-CoV-2
The coronavirus, a subfamily of the coronavirinae family, is an RNA virus with over 40
variations that can infect humans, non-human mammals and birds. There are seven types of …
variations that can infect humans, non-human mammals and birds. There are seven types of …
Covalent inhibitors: An ambitious approach for the discovery of newer oncotherapeutics
RS Cheke, PS Kharkar - Drug Development Research, 2024 - Wiley Online Library
Covalent inhibitors have been used to treat several diseases for over a century. However,
strategic approaches for the rational design of covalent drugs have taken a definitive shape …
strategic approaches for the rational design of covalent drugs have taken a definitive shape …
Advanced approaches of developing targeted covalent drugs
In recent years, the development of targeted covalent inhibitors has gained popularity
around the world. Specific groups (electrophilic warheads) form irreversible bonds with the …
around the world. Specific groups (electrophilic warheads) form irreversible bonds with the …
Molecular modeling targeting Transmembrane Serine Protease 2 (TMPRSS2) as an alternative drug target against coronaviruses
IJ dos Santos Nascimento… - Current drug …, 2022 - ingentaconnect.com
Since December 2019, the new Coronavirus disease (COVID-19) caused by the etiological
agent SARS-CoV-2 has been responsible for several cases worldwide, becoming pandemic …
agent SARS-CoV-2 has been responsible for several cases worldwide, becoming pandemic …
Recent status of sesaminol and its glucosides: Synthesis, metabolism, and biological activities
QZ Li, ZW Zuo, Y Liu - Critical Reviews in Food Science and …, 2023 - Taylor & Francis
Sesamum indicum is a major and important oilseed crop that is believed to promote human
health in many countries, especially in China. Sesame seeds contain two types of lignans …
health in many countries, especially in China. Sesame seeds contain two types of lignans …
[HTML][HTML] Docking-generated multiple ligand poses for bootstrapping bioactivity classifying Machine Learning: Repurposing covalent inhibitors for COVID-19-related …
In the present work we introduce the use of multiple docked poses for bootstrapping
machine learning-based QSAR modelling. Ligand-receptor contact fingerprints are …
machine learning-based QSAR modelling. Ligand-receptor contact fingerprints are …