[HTML][HTML] Computer-aided drug design and drug discovery: a prospective analysis

SK Niazi, Z Mariam - Pharmaceuticals, 2023‏ - mdpi.com
In the dynamic landscape of drug discovery, Computer-Aided Drug Design (CADD) emerges
as a transformative force, bridging the realms of biology and technology. This paper …

Advances in applying computer-aided drug design for neurodegenerative diseases

MM Salman, Z Al-Obaidi, P Kitchen, A Loreto… - International journal of …, 2021‏ - mdpi.com
Neurodegenerative diseases (NDs) including Alzheimer's disease, Parkinson's disease,
amyotrophic lateral sclerosis, and Huntington's disease are incurable and affect millions of …

In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs

Z Gagic, D Ruzic, N Djokovic, T Djikic… - Frontiers in …, 2020‏ - frontiersin.org
Rational drug design implies usage of molecular modeling techniques such as
pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking to …

Novel small molecule therapeutic agents for Alzheimer disease: Focusing on BACE1 and multi-target directed ligands

A Iraji, M Khoshneviszadeh, O Firuzi… - Bioorganic …, 2020‏ - Elsevier
Alzheimer's Disease (AD) is a progressive neurodegenerative disorder that effects 50 million
people worldwide. In this review, AD pathology and the development of novel therapeutic …

Exploring the structure–activity relationship and interaction mechanism of flavonoids and α-glucosidase based on experimental analysis and molecular docking …

H Tang, L Huang, C Sun, D Zhao - Food & Function, 2020‏ - pubs.rsc.org
α-Glucosidase (AG) has always been an indispensable drug target for the treatment of type
2 diabetes. Herein, an integrated method consisting of enzyme kinetics, multi-spectroscopy …

The promises and challenges of toxico-epigenomics: environmental chemicals and their impacts on the epigenome

FFL Chung, Z Herceg - Environmental Health Perspectives, 2020‏ - ehp.niehs.nih.gov
Background: It has been estimated that a substantial portion of chronic and
noncommunicable diseases can be caused or exacerbated by exposure to environmental …

[HTML][HTML] Transforming drug design: Innovations in computer-aided discovery for biosimilar agents

S Askari, A Ghofrani, H Taherdoost - BioMedInformatics, 2023‏ - mdpi.com
In pharmaceutical research and development, pursuing novel therapeutics and optimizing
existing drugs have been revolutionized by the fusion of cutting-edge technologies and …

In silico approaches in carcinogenicity hazard assessment: current status and future needs

RR Tice, A Bassan, A Amberg, LT Anger, MA Beal… - Computational …, 2021‏ - Elsevier
Historically, identifying carcinogens has relied primarily on tumor studies in rodents, which
require enormous resources in both money and time. In silico models have been developed …

Novel triazolophthalazine-hydrazone hybrids as potential PCAF inhibitors: Design, synthesis, in vitro anticancer evaluation, apoptosis, and molecular docking studies

HS Abulkhair, A Turky, A Ghiaty, HEA Ahmed… - Bioorganic …, 2020‏ - Elsevier
Three novel series of triazolophthalazine derivatives bearing hydrazone moiety were
designed, synthesized, and evaluated for their anticancer activity against four human cancer …

A patent review of BRD4 inhibitors (2013-2019)

T Lu, W Lu, C Luo - Expert Opinion on Therapeutic Patents, 2020‏ - Taylor & Francis
Introduction: The bromodomain-containing protein 4 (BRD4), a member of the bromodomain
and extra-terminal (BET) family, functions as an 'epigenetic reader'that binds to acetylated …