In silico, in vivo enzymatic, non-enzymatic toxicity and antioxidant activity of a heterocyclic compound: 5-Benzyl -1, 3, 4-oxadiazole-2- thiol, a potential drug candidate.

Qamar, Shaista; Hussain, Khalid; Bukhari, Nadeem Irfan; Shehzadi, Naureen; Perveen, Sajida; Chamun, Sadia; Ali, Ejaz; Abbasi, Muhammad Athar; Siddique, Sabahat Zahra

The present study aimed to investigate the enzymetic, non-enzymetic toxicity and antioxidant potential of a drug candidate 5-Benzyl-1,3,4-Oxadiazole-2-Thiol(OXPA) using computational tools and in vivo models. The binding pattern of it, with different toxicity/oxidative enzymes was predicted using software pkCSM, Protox- II, LAZAR, Mcule 1-Click Docking 3D-Ligand binding Site and best score obtained used as an evaluating criterion. After acute oral toxicity, in vivo. antioxidant and hepato protective activity was investigated on male wistar rats, segregated into four groups as control (NS), toxic (INH-RIF), standard (Silymerin) and sample (OXPA, 100mg/Kg) for 21days. Level of antioxidant enzymes / histopathology and serum biochemical parameters in liver and blood of treated rats was assessed by using scientific tools. In silico study reveal no profound toxicity parameters however, LD50 found to be 560mg/Kg while in vivo study declared it safe till 1000mg/Kg, as having no toxicity symptoms. Molecular interaction score with GTH reductase, s-transferase and significant in vivo antioxidant effect on catalase, SOD, TBARS enzymes and histopathological assessment, declare OXPA a good antioxidant having significant (P< 0.05) hepato protective activity. Results of in silico, in vivo studies declare the propensity of 5-Benzyl-1, 3, 4-oxadiazole-2-thiol as potential antioxidant, for further investigations as a drug.

HETEROCYCLIC compounds; ELLAGIC acid; LABORATORY rats; MOLECULAR interactions; ANTIOXIDANTS; POISONS

Pakistan Journal of Pharmaceutical Sciences, 2022, Vol 35, Issue 2, p595

1011-601X

Academic Journal

10.36721/PJPS.2022.35.2.REG.595-603.1