Akademik Veri Yönetim Sistemi
MDPI, Basel, 2024
Drug development is a complicated, high-risk, expensive, and lengthy process along with several stages, including target identification, lead discovery, and lead optimization. In this process, the congruence between the computational and experimental outcomes is a mainstay for the exploration of novel compounds. In silico studies, which were performed to define promising ligands in a target structure provide insights for further synthesis and evaluation of biological activities and, consequently, the identification of a three-dimensional (3D) structure of the ligand–receptor complex. The elucidation of key macromolecular drug targets using the cutting-edge technology of X-ray crystallography and spectroscopic methods in molecular and structural biology also results in a rise in diverse computational methods. Structure-based and ligand-based drug design strategies, including molecular docking, molecular dynamics, quantitative structure–activity relationship (QSAR) modeling, and pharmacophore generation, have been followed in computer-aided drug designs. Virtual screening is a versatile platform that enables the screening of a large number of compounds in a short period of time. Molecular docking is one of the virtual screening methods, which can anticipate the binding affinity of ligands and receptors. Thereafter, molecular dynamic simulations could be used to predict the stability of a ligand–receptor complex obtained from molecular docking assessment. Moreover, in the drug development process, many drug candidates could not pass the trials successfully due to inadequate ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties. Therefore, in silico ADMET analysis is an attractive and cost-saving strategy for a large number of compounds before applying expensive and time-consuming in vitro and in vivo ADMET estimations. This Special Issue aimed to provide deep mechanistic insights into strategies in structural dynamics studies and computational methods. The areas of research included but were not limited to the following: structural dynamics studies, computer-aided drug designs, molecular dynamic simulations, molecular docking, virtual screening, QSAR, and in silico ADMET analyses.