Integration of molecular docking analysis and molecular dynamics simulations for studying food proteins and bioactive peptides
A Vidal-Limon, JE Aguilar-Toalá… - Journal of Agricultural …, 2022 - ACS Publications
In silico tools, such as molecular docking, are widely applied to study interactions and
binding affinity of biological activity of proteins and peptides. However, restricted sampling of …
binding affinity of biological activity of proteins and peptides. However, restricted sampling of …
Haste makes waste: a critical review of docking‐based virtual screening in drug repurposing for SARS‐CoV‐2 main protease (M‐pro) inhibition
G Macip, P Garcia‐Segura… - Medicinal Research …, 2022 - Wiley Online Library
This review makes a critical evaluation of 61 peer‐reviewed manuscripts that use a docking
step in a virtual screening (VS) protocol to predict SARS‐CoV‐2 M‐pro (M‐pro) inhibitors in …
step in a virtual screening (VS) protocol to predict SARS‐CoV‐2 M‐pro (M‐pro) inhibitors in …
Unravelling lead antiviral phytochemicals for the inhibition of SARS-CoV-2 Mpro enzyme through in silico approach
Abstract A new SARS coronavirus (SARS-CoV-2) belonging to the genus Betacoronavirus
has caused a pandemic known as COVID-19. Among coronaviruses, the main protease (M …
has caused a pandemic known as COVID-19. Among coronaviruses, the main protease (M …
Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2
S Mahmud, MAR Uddin, GK Paul… - Briefings in …, 2021 - academic.oup.com
The new coronavirus (SARS-CoV-2) halts the world economy and caused unbearable
medical emergency due to high transmission rate and also no effective vaccine and drugs …
medical emergency due to high transmission rate and also no effective vaccine and drugs …
[HTML][HTML] Deciphering the Pharmacological Properties of Methanol Extract of Psychotria calocarpa Leaves by In Vivo, In Vitro and In Silico Approaches
TA Bristy, N Barua, A Montakim Tareq, SA Sakib… - Pharmaceuticals, 2020 - mdpi.com
The present study explores the neuropharmacological, antinociceptive, antidiarrheal,
antioxidant, thrombolytic and cytotoxic activity of methanol extract of Psychotria calocarpa …
antioxidant, thrombolytic and cytotoxic activity of methanol extract of Psychotria calocarpa …
[HTML][HTML] Antidiabetic bioactive compounds from Tetrastigma angustifolia (Roxb.) Deb and Oxalis debilis Kunth.: Validation of ethnomedicinal claim by in vitro and in …
Abstract Tetrastigma angustifolia (Roxb.) Deb is an evergreen shrub belonging to the family
Vitaceae. This plant species has been used for thousand years in Ayurvedic medicine …
Vitaceae. This plant species has been used for thousand years in Ayurvedic medicine …
[HTML][HTML] AI in drug development: a multidisciplinary perspective
The introduction of a new drug to the commercial market follows a complex and long
process that typically spans over several years and entails large monetary costs due to a …
process that typically spans over several years and entails large monetary costs due to a …
Isolation, characterization, molecular electronic structure investigation, and in-silico modeling of the anti-inflammatory potency of trihydroxystilbene
The extraction, isolation, and theoretical investigation of trihydroxystilbene (THS) or
resveratrol, is reported herein. High level computational methods have been adopted for the …
resveratrol, is reported herein. High level computational methods have been adopted for the …
[HTML][HTML] Computational studies reveal mechanism by which quinone derivatives can inhibit SARS-CoV-2. Study of embelin and two therapeutic compounds of interest …
F Caruso, M Rossi, JZ Pedersen, S Incerpi - Journal of infection and public …, 2020 - Elsevier
Background Quinones are reactive to proteins containing cysteine residues and the main
protease in Covid-19 contains an active site that includes Cys145. Embelin, a quinone …
protease in Covid-19 contains an active site that includes Cys145. Embelin, a quinone …
[HTML][HTML] Molecular docking as a therapeutic approach for targeting cancer stem cell metabolic processes
B Arjmand, SK Hamidpour… - Frontiers in …, 2022 - frontiersin.org
Cancer stem cells (CSCs) are subpopulation of cells which have been demonstrated in a
variety of cancer models and involved in cancer initiation, progression, and development …
variety of cancer models and involved in cancer initiation, progression, and development …