• Modified peptides: these molecules contain relatively small modifications that do not modify the peptide bond, and thus they still possess a chemical structure of peptide nature. • Pseudopeptides: in these compounds partial modifications of either peptide bonds or side-chains are introduced, contributing to the generation of molecules possessing a chemical structure of only partial peptide na...

Aim: Virus spike glycoprotein of SARS-CoV-2 is a good target for drug discovery. Objective: To examine the potential druggability protein pharmacophore-based discovery and to investigate binding affinity natural products with protein. Methods: Druggable cavities were searched though CavityPlus. A pharmacophore was built used hit identification. Autodock Vina evaluate hits' affinities. 10 chemic...

In the era of big data and artificial intelligence, a lot new discoveries have influenced fields antiviral drug design pharmacophore identification.

The generation of a pharmacophore model is a challenging process, which often requires the interaction of medicinal chemists. Given a number of ligands for a specific target, the aim is to identify the pharmacophore patterns that are responsible for the biological activities of chemical compounds. A recent study of optimal assignment methods has shown that the assignment of chemical substructur...

Apurinic/apyrimidinic endonuclease 1 (APE1) is an enzyme responsible for the initial step in the base excision repair pathway and is known to be a potential drug target for treating cancers, because its expression is associated with resistance to DNA-damaging anticancer agents. Although several inhibitors already have been identified, the identification of novel kinds of potential inhibitors of...

In this study, we have employed in silico methodology combining double pharmacophore based screening, molecular docking, and ADME/T filtering to identify dual binding site acetylcholinesterase inhibitors that can preferentially inhibit acetylcholinesterase and simultaneously inhibit the butyrylcholinesterase also but in the lesser extent than acetylcholinesterase. 3D-pharmacophore models of ACh...

Preface: Perceiving a pharmacophore is the most important first step towards understanding the interaction between a receptor and a ligand. In the early 1900s, Paul Ehrlich offered the first definition for a pharmacophore: "a molecular framework that carries (phoros) the essential features responsible for a drug’s (pharmacon) biological activity" (Ehrlich P: Dtsch Chem Ges 1909, 42:17). That de...

The parallel use of multiple pharmacophore models representing different pharmacological targets emerges as an in silico tool for compound activity profiling. This technology allows for the prediction of desired bioactivities together with potential adverse effects of a drug candidate. In thefield of ethnopharmacology,activity profiling can guide the rationalization of traditional drug uses and...