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Novel pyrimidine-benzimidazole hybrids with antibacterial and antifungal properties and potential inhibition of SARS-CoV-2 main protease and spike glycoprotein

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Digital Chinese Medicine 2021年第2期4卷 102-119页

作者： Sharuk Khan Mayura Kale Falak Siddiqui nitin nema Department of Pharmaceutical Chemistry MUP’s College of Pharmacy(B Pharm)WashimMaharashtra 444504India Department of Pharmaceutical Chemistry Government College of PharmacyAurangabadMaharashtra 431003India Department of Pharmacology Shri Vile Parle Kelavani Mandal’s(SVKM’s)Institute of PharmacyDhuleMaharashtra 424001India

Objective The study aimed to synthesize and characterize pyrimidine-linked benzimidazole hybrids,define their antimicrobial and antifungal activities in vitro,and determine their ability to inhibit the main protease and spike glycoprotein of *** The ability of the synthesized compounds to inhibit the main protease and spike glycoprotein inhibitory of SARS-CoV-2 was investigated by assessing their mode of binding to the allosteric site of the enzyme using molecular *** structures of pyrimidine-linked benzimidazole derivatives synthesized with microwave assistance were confirmed by spectral *** and antifungal activities were determined by broth *** Gram-negative bateria(Escherichia coli and Pseudomonas aeruginosa)were more sensitive than gram-positive bateria(Staphylococcus aureus and Streptococcus pyogenes)to the *** albicans was sensitive to the derivatives at a minimal inhibitory concentration(MIC)of 250μg/*** novel derivatives had better binding affinity(kcal/mol)than nelfinavir,lopinavir,ivermectin,remdesivir,and favipiravir,which are under investigation as treatment for SARS-CoV-2 *** 2c,2e,and 2g formed four hydrogen bonds with the active cavity of the main *** derivatives had good binding affinity for the RBD of the of SARS-CoV-2 spike glycoprotein with the formation of up to four hydrogen *** We synthesized novel pyrimidine-linked benzi-midazole derivatives that were potent antimicrobial agents with ability to inhibit the SARS-CoV-2 spike *** the pharmacophore features of the main protease and spike glycoprotein offers much scope for the development of more potent *** plan to optimize the properties of the derivatives using models in vivo and in vitro so that they will serve as more effective therapeutic options against bacterial and SARS-CoV-2 infections.

关键词： SARS-CoV-2 inhibitor COVID-19 Molecular docking Pyrimidine-benzimidazole Bacteria Antifungal

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