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

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 so...

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Published in:Pakistan journal of pharmaceutical sciences 2022-03, Vol.35 (2), p.595-603
Main Authors: Qamar, Shaista, Hussain, Khalid, Bukhari, Nadeem Irfan, Shehzadi, Naureen, Perveen, Sajida, Chamun, Sadia, Ali, Ejaz, Abbasi, Muhammad Athar, Siddique, Sabahat Zahra
Format: Article
Language:English
Subjects:
Animals
Antioxidants
Antioxidants - metabolism
Antioxidants - pharmacology
Chemical properties
Enzymes
Health aspects
Heterocyclic compounds
Heterocyclic Compounds - pharmacology
Male
Oxadiazoles - toxicity
Oxidative Stress
Pharmaceutical research
Rats
Sulfhydryl Compounds
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Summary: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.
ISSN:1011-601X
DOI:10.36721/PJPS.2022.35.2.REG.595-603.1