Your browser doesn't support javascript.
Prophylactic and therapeutic potential of selected immunomodulatory agents from Ayurveda against coronaviruses amidst the current formidable scenario: an in silico analysis.
Trivedi, Anchal; Ahmad, Rumana; Siddiqui, Sahabjada; Misra, Aparna; Khan, Mohsin Ali; Srivastava, Aditi; Ahamad, Tanveer; Khan, Mohd Faheem; Siddiqi, Zeba; Afrin, Gazala; Gupta, Anamika; Upadhyay, Shivbrat; Husain, Ishrat; Ahmad, Bilal; Mehrotra, Sudhir; Kant, Surya.
  • Trivedi A; Department of Biochemistry, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Ahmad R; Department of Biochemistry, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Siddiqui S; Department of Biotechnology, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Misra A; Department of Biochemistry, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Khan MA; Era University, Lucknow, Uttar Pradesh, India.
  • Srivastava A; Department of Biochemistry, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Ahamad T; Department of Biotechnology, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Khan MF; Department of Biotechnology, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Siddiqi Z; Department of Medicine, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Afrin G; Department of Biochemistry, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Gupta A; Department of Biochemistry, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Upadhyay S; Department of Biotechnology, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Husain I; Department of Biochemistry, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Ahmad B; Research Cell, Era's Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
  • Mehrotra S; Department of Biochemistry, University of Lucknow, Lucknow, Uttar Pradesh, India.
  • Kant S; Department of Respiratory Medicine, King George's Medical University, Lucknow, Uttar Pradesh, India.
J Biomol Struct Dyn ; : 1-53, 2021 Jul 09.
Article in English | MEDLINE | ID: covidwho-2284526
ABSTRACT
There is currently a dearth of specific therapies to treat respiratory infections caused by the three related species of coronaviruses viz. SARS-CoV-2, SARS-CoV and MERS-CoV. Prevention from disease is currently the safest and most convenient alternative available. The present study aimed to evaluate the preventive and therapeutic effect of fifteen phytoconstituents from medicinal plants of Ayurveda against coronaviruses by in silico screening. All the phytoconstituents exhibited rapid GI absorption and bioavailability and most of them had no toxicity versus reference drug chloroquine. BAS analyses revealed that most of the phytocomponents had favorable bioactivity scores towards biological target proteins. Principal component analysis revealed that most of the phytoconstituents fell close to chloroquine in 3D projection of chemical space. Affinity of phytoconstituents towards SARS-CoV-2 spike protein-human ACE2 complex decreased as isomeldenin > tinosporaside > EGCG whereas in case of unbound ACE2, the strength of binding followed the order isomeldenin > tinosporaside > ellagic acid. Towards SARS-CoV-2 main and papain-like proteases, the affinity decreased as isomeldenin > EGCG > tinosporaside and EGCG > tinosporaside > isomeldenin, respectively. Most phytoconstituents displayed significant binding kinetics to the selected protein targets than chloroquine. SAR analysis revealed that isomeldenin, tinosporaside, EGCG and ellagic acid bind to viral spike glycoproteins via H-bond, Pi-Pi, Pi-sigma and Pi-alkyl type interactions. Molecular dynamics simulation of isomeldenin and EGCG with SARS-CoV and SARS-CoV-2 spike glycoproteins exhibited low deviations throughout the 100 ns simulation indicating good stability and compactness of the protein-ligand complexes. Thus, the above four phytoconstituents have the potential to emerge as prophylactic and therapeutic agents against coronaviruses if investigated further in vitro and in vivo. Communicated by Ramaswamy H. Sarma.
Keywords

Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies / Prognostic study Topics: Traditional medicine Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2021.1932601

Similar

MEDLINE

...
LILACS

LIS


Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies / Prognostic study Topics: Traditional medicine Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2021.1932601