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 …

[HTML][HTML] Molecular modeling in drug discovery

TI Adelusi, AQK Oyedele, ID Boyenle… - Informatics in Medicine …, 2022 - Elsevier
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

Unravelling lead antiviral phytochemicals for the inhibition of SARS-CoV-2 Mpro enzyme through in silico approach

AB Gurung, MA Ali, J Lee, MA Farah, KM Al-Anazi - Life sciences, 2020 - Elsevier
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 …

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 …

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 …

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 …

AI in drug development: a multidisciplinary perspective

V Gallego, R Naveiro, C Roca, D Rios Insua… - Molecular Diversity, 2021 - Springer
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 …

[HTML][HTML] Antidiabetic bioactive compounds from Tetrastigma angustifolia (Roxb.) Deb and Oxalis debilis Kunth.: Validation of ethnomedicinal claim by in vitro and in …

JA Junejo, K Zaman, M Rudrapal, I Celik… - South African Journal of …, 2021 - Elsevier
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 …

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 …

[HTML][HTML] Drug repurposing in psoriasis, performed by reversal of disease-associated gene expression profiles

F Ahmed, SG Ho, A Samantasinghar, FH Memon… - Computational and …, 2022 - Elsevier
Psoriasis is a skin disease which results in scales on the skin caused by flaky patches.
Psoriasis is triggered by various conditions such as drug reactions, trauma, and skin …