Today, fungal infection has become more common disease especially in some cases, such as AIDS, cancer, and organ transplant which the immune system is suppressed. On other hand, due to increasing resistance current antifungal drugs, options for design of novel efficient compounds with higher are needed. In this study, a series fluconazole analogues were subjected quantitative structure-activity...

because of participation in many aspects of human life, and due to oxidation-sensitive characteristics of dopamine (da) and arachidonoyl dopamine (aa-da), the necessity of biocompatible carrier to keep them against oxidation is of importance. in this work, we explored the putative binding sites of da and aa-da to -lactoglobulin (blg) as potent carrier. docking results identified the binding si...

Introduction: Present leishmaniasis treatment regimen has many limitations including severe adverse effects, toxicity, and Leishmania strains resistance. In the present study, objective is to perform QSAR, molecular docking ADME prediction studies on benzimidazolylchalcones in order select an antileishmanial drug candidate.Materials & methods: QSAR models were performed 12 with activities a...

Three-dimensional quantitative structure-activity relationships (3D-QSAR) analyses are methods correlating a pharmacological property with a mathematical representation of a molecular property distribution around three-dimensional molecular models for a set of congeners. 3D-QSAR methods are known to be highly sensitive to ligand conformation and alignment method. The current study collects 32 u...

Novel anthracenone derivatives were designed through in silico studies including 3D QSAR, pharmacophore mapping, and molecular docking approaches. Tubulin protein was explored for the residues imperative for activity by analyzing the binding pattern of colchicine and selected compounds of anthracenone derivatives in the active domain. The docking methodology applied in the study was first valid...

Abstract: Background: Prostate cancer is one of the leading causes death. Though many drugs are being used as effective anticancer agents resistance and side effects necessitates development target selective safe agents. Objectives: The objectives our work were to identify important pharmacophoric features correlate structure Trifluoro substituted pyrimidine predict their activity using QSAR, p...

Combretastatin A-4 (CA-4), its analogues and their excellent antitumoral and antivascular activities, have attracted considerable interest of medicinal chemists. In this article, a docking simulation was used to identify molecules having the same binding mode as the lead compound, and 3D-QSAR models had been built by using CoMFA based on docking. As a result, these studies indicated that the QS...

The mitochondrial cytochrome P450 enzymes inhibitor steroid 11β-hydroxylase (CYP11B1) can decrease the production of cortisol. Therefore, these inhibitors have an effect in the treatment of Cushing's syndrome. A pharmacophore model generated by Genetic Algorithm with Linear Assignment for Hypermolecular Alignment of Datasets (GALAHAD) was used to align the compounds and perform comparative mole...

A novel approach that combines neural networks, computer docking and quantum mechanical method is developed to design potent aldose reductase inhibitors (ARIs). Neural networks is employed to determine the quantitative structure-activity relationship (QSAR) among the known ARIs. The physical descriptors of the neural networks, such as electronegativity and molar volume, are evaluated with first...