Blog
About

2
views
0
recommends
+1 Recommend
1 collections
    0
    shares
      • Record: found
      • Abstract: found
      • Article: not found

      In silico investigation of phytoconstituents from Indian medicinal herb ‘ Tinospora cordifolia (giloy)’ against SARS-CoV-2 (COVID-19) by molecular dynamics approach

      Journal of Biomolecular Structure & Dynamics

      Taylor & Francis

      COVID-19, SARS-CoV-2, Tinospora cordifolia, berberine, 3CLpro, β-sitosterol

      Read this article at

      ScienceOpenPublisherPMC
      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Abstract

          The recent appearance of COVID-19 virus has created a global crisis due to unavailability of any vaccine or drug that can effectively and deterministically work against it. Naturally, different possibilities (including herbal medicines having known therapeutic significance) have been explored by the scientists. The systematic scientific study (beginning with in silico study) of herbal medicines in particular and any drug in general is now possible as the structural components (proteins) of COVID-19 are already characterized. The main protease of COVID-19 virus is M pro or 3CL pro which is a key CoV enzyme and an attractive drug target as it plays a pivotal role in mediating viral replication and transcription. In the present study, 3CL pro is used to study drug:3CL pro interactions and thus to investigate whether all or any of the main chemical constituents of Tinospora cordifolia (e.g. berberine (C 20H 18NO 4), β-sitosterol (C 29H 50O), coline (C 5H 14NO), tetrahydropalmatine (C 21H 25NO 4) and octacosanol (C 28H 58O)) can be used as an anti-viral drug against SARS-CoV-2. The in silico study performed using tools of network pharmacology, molecular docking including molecular dynamics have revealed that among all considered phytochemicals in Tinospora cordifolia, berberine can regulate 3CL pro protein's function due to its easy inhibition and thus can control viral replication. The selection of Tinospora cordifolia was motivated by the fact that the main constituents of it are known to be responsible for various antiviral activities and the treatment of jaundice, rheumatism, diabetes, etc.

          Communicated by Ramaswamy H. Sarma

          Related collections

          Most cited references 30

          • Record: found
          • Abstract: not found
          • Article: not found

          DREIDING: a generic force field for molecular simulations

            Bookmark
            • Record: found
            • Abstract: not found
            • Article: not found

            Membrane transporters in drug development.

            Membrane transporters can be major determinants of the pharmacokinetic, safety and efficacy profiles of drugs. This presents several key questions for drug development, including which transporters are clinically important in drug absorption and disposition, and which in vitro methods are suitable for studying drug interactions with these transporters. In addition, what criteria should trigger follow-up clinical studies, and which clinical studies should be conducted if needed. In this article, we provide the recommendations of the International Transporter Consortium on these issues, and present decision trees that are intended to help guide clinical studies on the currently recognized most important drug transporter interactions. The recommendations are generally intended to support clinical development and filing of a new drug application. Overall, it is advised that the timing of transporter investigations should be driven by efficacy, safety and clinical trial enrolment questions (for example, exclusion and inclusion criteria), as well as a need for further understanding of the absorption, distribution, metabolism and excretion properties of the drug molecule, and information required for drug labelling.
              Bookmark
              • Record: found
              • Abstract: found
              • Article: not found

              Choline metabolism provides novel insights into nonalcoholic fatty liver disease and its progression.

              Choline is an essential nutrient and the liver is a central organ responsible for choline metabolism. Hepatosteatosis and liver cell death occur when humans are deprived of choline. In the last few years, there have been significant advances in our understanding of the mechanisms that influence choline requirements in humans and in our understanding of choline's effects on liver function. These advances are useful in elucidating why nonalcoholic fatty liver disease (NAFLD) occurs and progresses sometimes to hepatocarcinogenesis. Humans eating low-choline diets develop fatty liver and liver damage. This dietary requirement for choline is modulated by estrogen and by single-nucleotide polymorphisms in specific genes of choline and folate metabolism. The spectrum of choline's effects on liver range from steatosis to development of hepatocarcinomas, and several mechanisms for these effects have been identified. They include abnormal phospholipid synthesis, defects in lipoprotein secretion, oxidative damage caused by mitochondrial dysfunction, and endoplasmic reticulum stress. Furthermore, the hepatic steatosis phenotype can be characterized more fully via metabolomic signatures and is influenced by the gut microbiome. Importantly, the intricate connection between liver function, one-carbon metabolism, and energy metabolism is just beginning to be elucidated. Choline influences liver function, and the dietary requirement for this nutrient varies depending on an individual's genotype and estrogen status. Understanding these individual differences is important for gastroenterologists seeking to understand why some individuals develop NAFLD and others do not, and why some patients tolerate total parenteral nutrition and others develop liver dysfunction.
                Bookmark

                Author and article information

                Journal
                J Biomol Struct Dyn
                J. Biomol. Struct. Dyn
                Journal of Biomolecular Structure & Dynamics
                Taylor & Francis
                0739-1102
                1538-0254
                7 August 2020
                2020
                : 1-18
                Affiliations
                Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology , Noida, India
                Author notes

                Supplemental data for this article can be accessed online at https://doi.org/10.1080/07391102.2020.1803968.

                CONTACT Papia Chowdhury papia.chowdhury@ 123456jiit.ac.in Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology , Noida, Uttar Pradesh201309, India
                Article
                1803968
                10.1080/07391102.2020.1803968
                7484574
                © 2020 Informa UK Limited, trading as Taylor & Francis Group

                This article is made available via the PMC Open Access Subset for unrestricted re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the COVID-19 pandemic or until permissions are revoked in writing. Upon expiration of these permissions, PMC is granted a perpetual license to make this article available via PMC and Europe PMC, consistent with existing copyright protections.

                Page count
                Figures: 13, Tables: 4, Pages: 18, Words: 12347
                Product
                Categories
                Research Article
                Research Article

                Comments

                Comment on this article