Objective: In this study, it was aimed to carry out computational studies for the development of new molecules inhibition cyclophilin D (CypD) receptor, which causes disability mitochondrial function in multiple sclerosis (MS) disease. Material and Method: Pharmacophore modeling study applied via PharmaGist Web server CypD inhibitors detected by literature search. According best pharmacophore m...

Correction for ‘Photorelease of a metal-binding pharmacophore from Ru(ii) polypyridine complex’ by Johannes Karges et al., Dalton Trans., 2021, DOI: 10.1039/D0DT04290K.

The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

Organophosphorus (OP) nerve agents that inhibit acetylcholinesterase (AChE; EC 3.1.1.7) function in the nervous system, causing acute intoxication. If untreated, death can result. Inhibited AChE can be reactivated by oximes, antidotes for OP exposure. However, OP intoxication caused by the nerve agent tabun (GA) is particularly resistant to oximes, which poorly reactivate GA-inhibited AChE. In ...

A detection of the three-dimensional binding mode between a protein and a chemical compound is valuable to optimize drug candidates for high-throughput screening. Pharmacophore models are essential functional groups of atoms in the proper three-dimensional position to interact with a given receptor, and widely used for drug design. Recent pharmacophore models can be classified into two categori...

Nilotinib (Tasigna) is a tyrosine kinase inhibitor approved by the FDA to treat chronic phase chronic myeloid leukemia patients. It is also a transport substrate of the ATP-binding cassette (ABC) drug efflux transporters ABCB1 (P-glycoprotein, P-gp) and ABCG2 (BCRP), which may have an effect on the pharmacokinetics and toxicity of this drug. The goal of this study was to identify pharmacophoric...