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GC-MS analysis and in Silico docking analysis of extracts of Acacia torta craib

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Author: 
Latha, R., Mujeera Fathima and Ganesan, S.
Abstract: 

Acacia torta Craib. has many medicinal values and its drug like ability against skin infections caused by bacteria was done. Initially, the ethanolic extract of the plant was subjected to GC-MS analysis to identify the compounds present in the sample. Then, lead compounds were screened to be used for docking with iGEMDOCK. Docking was done for the lead compounds against the human penicillin binding protein to check their effectiveness in inhibiting the receptor. Ethanolic extract from powdered leaves and bark of the plant was prepared. GC-MS analysis showed there were 20 compounds present in the sample from which a total of 5 compounds were subjected to docking. Fitness scores of the ligands 1-Pentene, 1, 3-diphenyl-1-(trimethylsilyloxy;) Benzoic acid, 4-methyl-2-trimethylsilyloxy-, trimethylsilyl ester; 1, 3-Dioxolane, 2-(6-heptynyl) - and 2-heptyl 1, 3 Dioxolane with about -65 kcal/mol were more appreciable than tetramethylsilane having binding score -25kcal/mol. The ligands with appreciable fitness score can further be taken into preclinical studies to be used against pathogens involved in skin infection.

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