A pharmacophore describes the framework of molecular features that are vital for biological activity a compound. Pharmacophore models built by using structural information about active ligands or targets. The developed used to identify novel compounds satisfy requirements and thus expected be biologically active. Drug discovery process is challenging task requires contribution multidisciplinary...

Integrating biological and chemical information is one key task in drug discovery, and one approach to attaining this goal is via three-dimensional pharmacophore descriptors derived from protein binding sites. The SitePrint program generates, aligns, scores, and classifies three-dimensional pharmacophore descriptors, active site grids, and ligand surfaces. The descriptors are formed from molecu...

As a novel approach to drug discovery involving neuronal nicotinic acetylcholine receptors (nAChRs), our laboratory targeted nonagonist binding sites (i.e., noncompetitive binding sites, negative allosteric binding sites) located on nAChRs. Cultured bovine adrenal cells were used as neuronal models to investigate interactions of 67 analogs of methyllycaconitine (MLA) on native alpha3beta4* nACh...

Objective: Proprotein convertase subtilisin kexin 9 (PCSK9) has medical significance in lowering cholesterol levels. Inhibitors target and inactivate PCSK9 in the liver. Knocking out PCSK9 reduces the amount of harmful low-density lipoprotein cholesterol (LDL-C) circulating in the bloodstream. There are two known inhibitors for treating the cardiovascular disease “Arilocumab” and “Evalocumab.” ...

BACKGROUND The present study compares antiepileptic drugs and aromatase (CYP19) inhibitors for chemical and structural similarity. Human aromatase is well known as an important pharmacological target in anti-breast cancer therapy, but recent research demonstrates its role in epileptic seizures, as well. The current antiepileptic treatment methods cause severe side effects that endanger patient ...

In this study, in order to elucidate the action mechanism of traditional Chinese medicines (TCMs) that exhibit clinical efficacy for type II diabetes mellitus (T2DM), an integrated protocol that combines molecular docking and pharmacophore mapping was employed to find the potential inhibitors from TCM for the T2DM-related targets and establish the compound-target interaction network. First, the...

Pharmacoinformatics approaches are widely used in the field of drug discovery as it saves time, investment and animal sacrifice. In the present study, pharmacore-based virtual screening was adopted to identify potential HIV-protease ligands as anti-HIV agents. Pharmacophore is the 3D orientation and spatial arrangement of functional groups that are critical for binding at the active site cavity...

P-glycoprotein (P-gp) is an efflux transporter involved in limiting the oral bioavailability and tissue penetration of a variety of structurally divergent molecules. A better understanding of the structural requirements of modulators of P-gp function will aid in the design of therapeutic agents. Toward this goal, three-dimensional quantitative structure-activity relationship (3D-QSAR) models we...

The computational modeling and high throughput screening techniques have been used to identify small molecules that specifically target functional surface sites of the androgen receptor in Prostate cancer. Pharmacophore modeling, Virtual screening, docking based analyses is used for development of new chemical entities. The purpose of the current work is to establish pharmacophore model for the...