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Synthesis and Biological Activity of Unsymmetrical Monoterpenylhetaryl Disulfides.

ABSTRACT: New unsymmetrical monoterpenylhetaryl disulfides based on heterocyclic disulfides and monoterpene thiols were synthesized for the first time in 48-88% yields. Hydrolysis of disulfides with fragments of methyl esters of 2-mercaptonicotinic acid was carried out in 73-95% yields. The obtained compounds were evaluated for antioxidant, antibacterial, antifungal activity, cytotoxicity and mutagenicity.

SUBMITTER: Sudarikov DV

PROVIDER: S-EPMC9416111 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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Synthesis and Biological Activity of Unsymmetrical Monoterpenylhetaryl Disulfides.

Sudarikov Denis V DV Gyrdymova Yulia V YV Borisov Alexander V AV Lukiyanova Julia M JM Rumyantcev Roman V RV Shevchenko Oksana G OG Baidamshina Diana R DR Zakarova Nargiza D ND Kayumov Airat R AR Sinegubova Ekaterina O EO Volobueva Alexandrina S AS Zarubaev Vladimir V VV Zarubaev Vladimir V VV Rubtsova Svetlana A SA

Molecules (Basel, Switzerland) 20220810 16

New unsymmetrical monoterpenylhetaryl disulfides based on heterocyclic disulfides and monoterpene thiols were synthesized for the first time in 48-88% yields. Hydrolysis of disulfides with fragments of methyl esters of 2-mercaptonicotinic acid was carried out in 73-95% yields. The obtained compounds were evaluated for antioxidant, antibacterial, antifungal activity, cytotoxicity and mutagenicity. ...[more]

PMID: 36014334

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Project description:COVID-19 pandemic caused by very severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused more than 452 million affected cases and more than 6 million death worldwide. Hence, there is an urgency to search for possible medications and drug treatments. There are no approved drugs available to treat COVID-19 yet, although several vaccine candidates are already available and some of them are listed for emergency use by the world health organization (WHO). Identifying a potential drug candidate may make a significant contribution to control the expansion of COVID-19. The in vitro biological activity of asymmetric disulfides against coronavirus through the inhibition of SARS-CoV-2 main protease (Mpro) protein was reported. Due to the lack of convincing evidence those asymmetric disulfides have favorable pharmacological properties for the clinical treatment of Coronavirus, in silico evaluation should be performed to assess the potential of these compounds to inhibit the SARS-CoV-2 Mpro. In this context, we report herein the molecular docking for a series of 40 unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitor. The optimal binding features of disulfides within the binding pocket of SARS-CoV-2 endoribonuclease protein (Protein Data Bank [PDB]: 6LU7) was described. Studied compounds were ranked for potential effectiveness, and those have shown high molecular docking scores were proposed as novel drug candidates against SARS-CoV-2. Moreover, the outcomes of drug similarity and ADME (Absorption, Distribution, Metabolism, and Excretion) analyses have may have the effectiveness of acting as medicines, and would be of interest as promising starting point for designing compounds against SARS-CoV-2. Finally, the stability of these three compounds in the complex with Mpro was validated through molecular dynamics (MD) simulation, in which they displayed stable trajectory and molecular properties with a consistent interaction profile.

Dataset Information

Synthesis and Biological Activity of Unsymmetrical Monoterpenylhetaryl Disulfides.

Publications

Synthesis and Biological Activity of Unsymmetrical Monoterpenylhetaryl Disulfides.

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