MOLECULAR DOCKING STUDIES AND SYNTHESIS OF 3, 4 - DISUBSTITUTED TRIAZOLES AS MYCOBACTERIUM TUBERCULOSIS ENOYL-ACP REDUCTASE AND CYP-51 INHIBITORS
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2019, Vol 11, Issue 1
Abstract
Objective: To design, synthesize and in vitro antitubercular, antifungal and antioxidant evaluation of some novel mercapto 1, 2, 4–triazole derivatives. Methods: New derivatives were designed by using various software like ACD Lab chemsketch, molinspiration and autodock. Designed molecules are obeying Lipinski’s rule of five and having highest binding score was selected for the synthesis. The synthesized compounds were subjected to TLC, melting point determination, FTIR, 1H NMR, 13C NMR and mass spectral analysis. The newly synthesized compounds were investigated for in vitro antitubercular evaluation by MABA method, antifungal evaluation by cup plate method and antioxidant evaluation by DPPH scavenging assay. Results: A virtual screening was carried out through docking designed compounds into the InhA and CYP-51 binding site to predict if these compounds have an analogous binding mode of the enoyl ACP reductase (InhA) and CYP-51 inhibitors. Three derivatives (4a1, 4a2 and 4a3) were selected for the synthesis with the help of in silico modeling. The selected derivatives were synthesized by a conventional method. All the synthesized compounds showed a characteristic peak in FT IR, 1H and 13C NMR and mass spectroscopic studies. All the selected derivatives showed antitubercular, antifungal and antioxidant activity. Conclusion: The derivatives were synthesized adopting simple and laboratory friendly reaction conditions to give the target compounds in quantitative yields. Newer derivatives possess good antitubercular, antifungal and antioxidant activity.
Authors and Affiliations
Neethu Dasan, G. Babu, Shiny George
Keywords
Related Articles
- EP ID EP566068
- DOI 10.22159/ijpps.2019v11i1.29428
- Views 74
- Downloads 0
ANTIMICROBIAL PROFILES, ANTIDIARRHEAL AND ANTIPYRETIC CAPACITIES OF PHENOL ACID RICH-FRACTIONS FROM XIMENIA AMERICA L., (OLACACEAE) IN WISTAR ALBINO RATS
Objective: The present study aim to evaluate antimicrobial and antidiarrheal activities of phenol acid-rich fractions of roots from Ximenia americana L., in animal models in order to confirm the ethnomedicinal use of Xim...
ANTIBACTERIAL AND ANTIOXIDANT ACTIVITIES OF LANNA MEDICINAL PLANTS USED IN MAHOOG FORMULA
Objectives: Antibacterial and antioxidant activities of Lanna medicinal plants used in Mahoog formula were investigated.Methods: Dried powders of twenty five Lanna medicinal plants were extracted with ethanol using soxhl...
ISOLATION AND CHARACTERISATION OF RAPAMYCIN, TEMSIROLIMUS REGIO ISOMER (MONOESTER) AND TEMSIROLIMUS DIESTER IN TEMSIROLIMUS DRUG
Objective: Separation and identification of the process impurities in the manufacture of temsirolimus drug viz., rapamycin, temsirolimus regioisomer (monoester) (TS monoester), and temsirolimus diester (TS diester). Met...
PHYTOCHEMICAL, ANTIOXIDANT, AND TRACE ELEMENT ANALYSIS OF ANTHELMINTIC PLANTS OF NORTH-EAST INDIA
Objective: Cynodon dactylon, Hibiscus rosa-sinensis, Elaeocarpus floribundus and Acorus calamus are anthelmintic medicinal plants of north-east India. Due to its pharmacological properties, the present study was aimed to...
IMPACT OF SOLVENT TYPES ON ANTIMICROBIAL ACTIVITIES OF ROOT EXTRACT OF CAESARIA TOMENTOSA
Objective: The study deals with the antimicrobial activity of five solvent extracts of roots of Caesaria tomentosa against seven microorganisms: two gram-positive (Staphylococcus aureus and Bacillus subtilis), three gram...