In the present study, the antimicrobial tests of patchouli oil were studied by using molecular docking technology and antimicrobial test in vitro. Five biological macromolecule enzymes, required by the bacteria in the process of biosynthesis were selected as target molecules. Five antibiotics benzylpenicillin, sulfadiazine, trimethoprim, rifampicin and ciprofloxacin, which are generally acknowle...

An interactive application, Modelface, was presented for Modeller software based on windows platform. The application is able to run all steps of homology modeling including pdb to fasta generation, running clustal, model building and loop refinement. Other modules of modeler including energy calculation, energy minimization and the ability to make single point mutations in the PDB structures a...

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...

BXFL (bagasse xylem ferulate)-g-AM (acrylamide)/MAA (methyl methacrylate) was synthesized based on bagasse xylan(BX)-g-AM/MAA in 1-Butyl-3-methylimidazolium chloride ([Bmim] Cl) ion solution with Ferulic Acid (FL) as esterification agent. The various factors that were investigated influenced carboxylic acid ester substitution degree (DSC) of BXFL-g-AM/MAA. The structures of BXFL-...

The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...

In this study, physicochemical properties of 49 compounds extracted from anti-inflammatory sponge species with the aim of ADMET test and Lipinski rule of five have been determined. Fourteen compounds, which showed best results, were subjected to molecular docking studies with IL-17. Among these compounds, Four compounds with low binding energy were obtained. These compounds, namely, frondosins ...

studying the interaction of pharmaceutical ionic liquids with human serum albumin (hsa) can help investigating whether or not ionic liquid formation can enhance pharmacological profile of the discrete ingredients. in this respect, in the present work, the interactions of benzalkonium ibuprofenate, as a well-known active pharmaceutical ionic liquid, benzalkonium chloride, and also sodium ibuprof...

p53, as a transcription factor, plays an eminent role in tumor suppression. Y220C, a substitution mutation, which cause major structural changes in the protein, is evidenced to form a new protein cavity. This cavity is reckoned to accommodate small drug candidates, which may play a key role in cancer suppression. In the present, study we have tried to determine a drug candidate based on structu...

This paper is designed to examine the binding behavior of Coumarin with bovine -casein (βCN) through fluorescence spectroscopy and molecular modeling techniques. The data analysis on fluorescence titration experiments at various temperatures represents the enthalpy driven nature for the formation of Coumarin–βCN complex and the prevailed role of hydrogen bonds and van der Waals interactions in...