BENZIMIDAZOLE MOLECULE HYBRID WITH OXADIAZOLE RING AS ANTIPROLIFERATIVE AGENTS: IN-SILICO ANALYSIS, SYNTHESIS AND BIOLOGICAL EVALUATION

Journal of The Chilean Chemical Society

article

Mohammad Rashid¹  Obaid Afzal²  Abdulmalik Saleh Alfawaz Altamimi² 

[1] Department of Pharmaceutical Chemistry and Pharmacognosy, College of Dentistry and Pharmacy, Buraydah Colleges;Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University

关键词: Benzimidazole;    Oxadiazole;    Lipinski's rule;    OSIRIS Property;    Pre ADMET;    T.E.S.T tool;    NCI and Antiproliferative activity;   

DOI  :  10.4067/S0717-97072021000205164

学科分类：化学（综合）

来源: Sociedad Chilena de Quimica

【 摘 要 】

A new series of benzimidazole molecules hyride with oxadiazole ring were design with an intention to search new antiproliferative lead compound. In-Silico toxicity of lead compound was also performed by using T.E.S.T software tool, a program from US Environmental Protection Agency. Drug like properties and bioactivity score for drug targets of designed compounds were calculated by molinspiration tool and obtained result found to obey Lipinski's rule that indicates the compound are orally active molecules. Osiris property explorer was used for the prediction of drug relevant properties and toxicity of synthetic compounds. Pre ADMET server was also used to estimate ADME properties of synthetic compounds. Antiproliferative activities of compounds were investigated at the National Cancer Institute (NCI) against NCI 60 cell line panel, results showed good to notable anticancer activity. So that, these new hybrids compounds could serve as potential template to become leads in near future for the discovery and development of new effect orally drugs molecules. Two compounds, 4c [1-(1 H -benzo[ d ]imidazol-2-yl)-3-(5-((4-methylpiperazin-1-yl)methyl)-1,3,4 -oxadiazol-2-yl) propan-1-one] and 4k [3-((5-(3-(1 H -benzo[ d ]imidazol-2-yl)-3-oxopropyl)-1, 3, 4-oxadiazol-2-yl) methyl)-5-methylpyrimidine-2,4(1 H , 3 H )-dione] were exhibited highest drug score and emerged as lead compounds and motivates for further development of more effective and safer compounds.

【 授权许可】

Unknown