ADMET, Pharmacokinetic and Docking properties of the fungal drug 2- (2, 4-difluorophenyl)-1, 3-bis (1, 2, 4-triazol-1-yl) propan-2-ol by using Quantum computational methods

Trilaksana, Herri ; D, Thanmayalaxmi ; A, Suvitha


The current study contributes to a better knowledge of the FCZ's characteristics and bioactivity. The ADMET properties have been calculated and the results have been illustrated; as a result, it has become quite popular for virtual pharmaceutical analysis. This research aims to examine FCZ’s optimized structure and properties by analyzing various computational calculations. Bond length, Bond angle, Mulliken charges have been analyzed for the studies. The experimental geometrical parameters and theoretical data were compared with ADME parameters, biomarker properties, pH value, drug like nature, Marvin sketch, Swiss ADME to quantify molecular descriptors just as to survey atomic elements. ADMET properties introduce the influence of the drug levels and its kinetics with the tissues of the body. It also explains about the metabolism, toxicity of the drugs when introduced to the system. The analysis on pharmacokinetic properties has helped a lot in the drug development for further studies. The target prediction of FCZ has been studied along with the docking study. Docking study is an important program in order to study about the binding of the small ligand into a receptor like proteins. This method is very useful in drug discovery which provides insights into various studies. This will help in further development of the drugs which will finally help the society in large scale. FCZ helps pharmaceutical industry in developing the drugs to treat chronic disease when combined with other molecules. Hence the present study is really helpful in drug designing and in the development of new drugs.


Bond angle; Bond length; FCZ; Health care drug development; Physico-chemical properties

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