Virtual combinatorial chemistry and pharmacological screening: a short guide to drug design
B Suay-García, JI Bueso-Bordils, A Falcó… - International Journal of …, 2022 - mdpi.com
Traditionally, drug development involved the individual synthesis and biological evaluation
of hundreds to thousands of compounds with the intention of highlighting their biological …
of hundreds to thousands of compounds with the intention of highlighting their biological …
Design and prediction of ADME/Tox properties of novel magnolol derivatives as anticancer agents for NSCLC using 3D-QSAR, molecular docking, MOLCAD and MM …
Introduction: In this work, we used several molecular modeling techniques to design new
molecules for the treatment of non-small cell lung cancer (NSCLC). Methods: For this …
molecules for the treatment of non-small cell lung cancer (NSCLC). Methods: For this …
Pharmacophore-based virtual screening, 3D QSAR, Docking, ADMET, and MD simulation studies: An in silico perspective for the identification of new potential …
G Lanka, D Begum, S Banerjee, N Adhikari… - Computers in Biology …, 2023 - Elsevier
Abstract Histone deacetylase 3 (HDAC3) is an epigenetic regulator that involves gene
expression, apoptosis, and cell cycle progression, and the overexpression of HDAC3 is …
expression, apoptosis, and cell cycle progression, and the overexpression of HDAC3 is …
[HTML][HTML] In silico anti-viral assessment of phytoconstituents in a traditional (Siddha Medicine) polyherbal formulation–Targeting Mpro and pan-coronavirus post-fusion …
Background and aim Novel nature of the viral pathogen SARS-CoV-2 and the absence of
standard drugs for treatment, have been a major challenge to combat this deadly infection …
standard drugs for treatment, have been a major challenge to combat this deadly infection …
A Deep Learning-Based Quantitative Structure–Activity Relationship System Construct Prediction Model of Agonist and Antagonist with High Performance
Y Matsuzaka, Y Uesawa - International Journal of Molecular Sciences, 2022 - mdpi.com
Molecular design and evaluation for drug development and chemical safety assessment
have been advanced by quantitative structure–activity relationship (QSAR) using artificial …
have been advanced by quantitative structure–activity relationship (QSAR) using artificial …
Structure-based Virtual Screening and Molecular Dynamic Simulation Approach for the Identification of Terpenoids as Potential DPP-4 Inhibitors
Background: Diabetes mellitus is a metabolic disorder where insulin secretion is
compromised, leading to hyperglycemia. DPP-4 is a viable and safer target for type 2 …
compromised, leading to hyperglycemia. DPP-4 is a viable and safer target for type 2 …
Discovery of newer pyrazole derivatives with potential anti-tubercular activity via 3D-QSAR based pharmacophore modelling, virtual screening, molecular docking and …
P Modi, S Patel, M Chhabria - Molecular Diversity, 2023 - Springer
Tuberculosis is one of the leading causes of death of at least one million people annually.
The deadliest infectious disease has caused more than 120 million deaths in humans since …
The deadliest infectious disease has caused more than 120 million deaths in humans since …
Molecular Design and Mechanism Analysis of Phthalic Acid Ester Substitutes: Improved Biodegradability in Processes of Sewage Treatment and Soil Remediation
S Sun, Q Zuo, M Du, Y Li - Toxics, 2022 - mdpi.com
Phthalic acid esters (PAEs) have the characteristics of environmental persistence. Therefore,
improving the biodegradability of PAEs is the key to reducing the extent of ecological harm …
improving the biodegradability of PAEs is the key to reducing the extent of ecological harm …
Insights into the structural requirements of triazole derivatives as promising DPP IV inhibitors: computational investigations
Diabetes is one of the leading causes of death globally as per World Health Organization
2019. To cope up with side effects of current diabetes therapy, researchers have found …
2019. To cope up with side effects of current diabetes therapy, researchers have found …
Exploring Triazole Derivatives as DPP IV Inhibitors: Advancing Type II Diabetes Treatment via Molecular Structure Investigation and Pharmacophore Modelling
Purpose Diabetes is a serious global health concern attributable to high rate of morbidity
and mortality. Fortuitously, recent research has revealed the potential of glucagon-like …
and mortality. Fortuitously, recent research has revealed the potential of glucagon-like …