Computational assessment of the binding interactions of drugs is an important component of computer-aided drug design paradigms. In this perspective, a set of 30 1-(substituted phenyl)-3-(naphtha[1, 2-d] thiazol-2-yl) urea/thiourea derivatives showing antiparkinsonian activity were docked into inhibitor binding cavity of human adenosine A(2A) receptor (AA2AR) to understand their mode of binding...

Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are active areas of research in both the academic and commercial realms. This book provides a current snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include x-ray crystallography, nuclear magnetic resonance, fragment-based drug design, free-energy methods, docking a...

Dengue fever is an infectious tropical disease which is caused by the dengue virus. Dengue infection is one of the most significant mosquito-transmitted infections which is common in >100 tropical and subtropical countries. Dengue fever is becoming a serious health risk these days and it shortly needs treatment against the increasing problems around the globe and the existence of resisting muta...

Objective: To review the current knowledge of CAD/CAM in dentistry and its development in the mentioned field. Sources: An electronic search was conducted across Ovid Medline, complemented by manual search across individual databases, such as Cochrane, Medline and ISI Web of Science databases and Google Scholar for literature analysis on the mentioned topic. The studies were reviewed thoroughly...

Reverse transcriptase (RT) is a multifunctional enzyme in the human immunodeficiency virus (HIV)-1 life cycle and represents a primary target for drug discovery efforts against HIV-1 infection. Two classes of RT inhibitors, the nucleoside RT inhibitors (NRTIs) and the nonnucleoside transcriptase inhibitors are prominently used in the highly active antiretroviral therapy in combination with othe...

Visual haptic-based biomolecular docking systems could be used for both research and e-learning in research intensive disciplines such as biology, physical chemistry, molecular medicine, biophysics, structural biology, bioinformatics, etc. The assembly of molecules in a three-dimensional space or molecular docking is used for rational drug design where a ligand docks onto a receptor. The comput...

Myristica fragrans Houtt (belongs to the Myristicaceae family) is a Maluku Island (Indonesia) native plant. The seed of M. (Nutmeg) has been used for medicinal benefits. also anti-cancer properties. goal this research was use computer-aided drug design investigate in silico molecular docking selected nutmeg compounds against Caspase-3. Molecular using Malegro Virtual Docker (MVD) software Ver 5...

Protein-ligand docking is an essential technique in computer-aided drug design. While generally available docking programs work well for most drug classes, carbohydrates and carbohydrate-like compounds are often problematic for docking. We discuss the peculiarities of protein-carbohydrate interactions and their impact on protein-carbohydrate docking and review the state of the art in docking of...