Evaluation Study Of Some Benzo (B) Thiophene Derivatives Against The Lysosomal Protease Of SAR-Cov-2

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Dr. Redha I. Al-Bayati , Dr. Abdal kader Saeed Latif , Majida G. Magtooph , Dr. Abdul Jaber KH. Atia and Aouad Reda M.

Abstract

A contagious respiratory disease caused by COVID19 has spread out from China to worldwide, on30 January 2020; World Health Organization (WHO) declared officially the COVID19 is pandemic disease.In this study, computational studywas performed to evaluate the effectiveness of chemical compounds (M1 & M2) against lsysomal protease of SAR-CoV-2. The molecular docking results showed that the two molecules (M1& M2) have pretty good potential affinity to bind with preferred active site of A1 subunit of lysosomal protease of SAR-CoV-2, where the compounds (M1, M2) showed highest functional score (-12.5, -21.6 Kcal/mol) with appropriate orientation and full fitness (-1271, -1308) inside of the active site compared with Chloroquine and Hydroxychloroquine (-12.3, -10.5 Kcal/mol) respectively.The results of ADME toxicity profile of compounds (M1, M2) were computed and compared with Chloroquine and Hydroxy chroloquine. Table (1) showed the two molecules (M1, M2) meet the drug likeness parameters Both compounds have high Pharmacokinetics with ability to inhibit CYP1A2, CYP2C19 and CYP2C9 with high ability to absorption in gastrointestinal (GIA), effluated in central nerve system (CNS) and brain-blood barrier permeability (BBB). Based on the computational study results, the molecules (M1 & M2) have pretty potential inhibitor candidate for Lysosomal protease of SAR-CoV-2.
Two benzo (b) thiophene containing triazole moity especially 3-(3—chloro-1-benzothien-2-yl)-4H-1,2,4-triazol-3-N-piperidine (M1) and 3-(chloro-1-benzothien-2-yl)4H-1,2,4-triazole-3-N-pyrole (M2) were synthesized and succefully characterized by FT-IR spectrum.…

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