In-silico identification of phytocompounds as inhibitors to two key enzymes of Shikimate pathway of Mycobacterium tuberculosis for discovery of new lead molecule(s) for treatment of Tuberculosis.

In-silico identification of phytocompounds as inhibitors to two key enzymes of Shikimate pathway of Mycobacterium tuberculosis for discovery of new lead molecule(s) for treatment of Tuberculosis. | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article In-silico identification of phytocompounds as inhibitors to two key enzymes of Shikimate pathway of Mycobacterium tuberculosis for discovery of new lead molecule(s) for treatment of Tuberculosis. Narayan Sarkar, Dr. Bhaben Tanti, Dr. Suresh Bharali, Dr. Saurov Mahanta This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-1968142/v3 This work is licensed under a CC BY 4.0 License Status: Posted Version 3 posted You are reading this latest preprint version Show more versions Abstract Tuberculosis(TB) is one of the most lethal respiratory infections caused by the organism Mycobacterium tuberculosis. Several drugs are available for the treatment of TB. Numerous reports have demonstrated the cause and emergence of multi drug resistance of M. tuberculosis. To improve the treatment of these strains , there is rising need to develop anti-TB effective drugs. The aim of this research was to develop an anti-tuberculosis drug.The two enymes 3-Dehydroquinate synthase(3N76) and 3-dehydroquinate dehydratase(3QBE) , of mycobacterial shikimate pathway was selected as drug targets.The structures of these two enzymes were obtained from PDB data bank.The phytocompounds from a medicinal plant,which was traditionally used in pulmonary infection, Achyranthes aspera ,were selected as ligands .Molecular docking was done against these two enzymes(receptors) by 11 phytocompounds of Achyranthes aspera by AUTODOCK vina software. The compounds which have highest binding affinity with targets was selected. Later pharmacokinetic analysis, bioactivity prediction, toxicity calculation of these compounds was done.From the docking study, the compound9(Ecdysterone 2,3-acetonide 22-O-benzoate), has highest binding affinity with enzyme 3-dehydroquinate synthase(3N76), And the compound 2(2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-yl benzoate) has highest binding affinity with enzyme 3-dehydroquinate dehydratase(3QBE).The druglikeness of these two compounds shows that both of them obey Lipinski’s rule of 5. Bioinformatics Achyranthes aspera molecular docking shikimate pathway Pharmacokinetics Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 3 posted You are reading this latest preprint version Show more versions Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. 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