Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor. To access these aims, the molecular structure of the said compound was optimized usin...

The main purpose of the present investigation is the study of therapeutically effect of Zotepine in schizophrenia disease treatment. In first step, the molecular structure of the said compound is optimized using density functional theory (DFT) technique by B3LYP functional method at 6-311++G(d,p) level of theory. Then the electronic properties of the title molecule are calculated using frontier...

Recently, an important topic of breast cancer had been published in 2013. In this report, estrogen receptor (ESR1) had defined the relation of hormone-cause breast cancer. The screening of traditional Chinese medicine (TCM) database has found the molecular compounds by simulating molecular docking and molecular dynamics to regulate ESR1. S-Allylmercaptocysteine and 5-hydroxy-L-tryptophan are se...

Background: Human cytochrome P450 1A1 (CYP1A1) activates procarcinogens but the basis of their binding is unknown. Results: A 2.6 Å structure with the inhibitor αnaphthoflavone and docking simulations suggest key active site features. Conclusion: CYP1A1 has a planar active site that restricts ligand orientations. Significance: This provides a useful framework for understanding CYP1A1 interactio...

Molecular docking falls into the general category of global optimization problems because its main purpose is to find the most stable complex consisting of a receptor and its ligand. Conformational space annealing (CSA), a powerful global optimization method, is incorporated with the Tinker molecular modeling package to perform molecular docking simulations of six receptor-ligand complexes (3PT...

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...

This study details the separate analyses of binding specificity of HIV-1 integrase (IN) and viral B-DNA forms through ligand-receptor docking studies by means of a fast molecular docking method. The application of solvated electrostatics with the University of Houston Brownian Dynamics Program (UHBD) and configurational sampling by the Daughter of Turnip (DOT) docking program resulted in the co...

With the rapid development in the amount of molecular biological structures, computational molecular docking (CMD) approaches become one of the crucial tools in rational drug design (RDD). Currently, number of researchers are working in this filed to overcome the recent issues of docking by using genetic algorithm approach. Moreover, Genetic Algorithm facilities the researchers and scientists i...