Research article

IN-SILICO PREDICTION AND DOCKING STUDIES OF NOVEL SYNTHESIZED BENZOXAZOLE DERIVATIVES AS ANTI-TUBERCULAR ACTIVITY

Gaurav Kumar1, Bhupendra Chauhan 1*, Sanjay Singh2 and Manisha Negi 2

Online First: December 30, 2022


Modification on the benzoxazole moiety has resulted a various types of derivatives all the derivatives have various biological activities. Molecular docking is the study of how two or more molecular structure (Example- drugs, enzymes and proteins) fitted together. Mainly eight types of benzoxazole derivatives (G3-G10) were synthesized from 4-methyl, 2-amino phenol in the prescence of methanol, potassium hydroxide and carbon disulfide for docking studies. Docking is most authentic approaches in drug discovery for the molecular interactions of compound. In molecular docking different types of software has been used such as Chem draw 3D.16.0, molinspiration cheminformatics, swiss target prediction, rcsb PDB, Discovery studio, PyMOL, swissADME, PASS and Auto dock vina 1.5.7. We have estimated the result in the form of binding energy. Novel molecules were favored on the basis of lowest binding energy (-6.9 to -10.4 Calorie/mol) All the novel synthetic derivatives (G3-G10) were shown more negative energy. On the basis of our studies these all compound may be valuable Pharmacophore against antitubercular activity. In silico studies predicted biological activity, physiochemical properties, prediction of activity spectra of substances (PASS), pharmacokinetics and druglikeness.

Keywords

Benzoxazole moiety, Discovery studio, Protein, PyMOL software, Auto dock vina