FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3181044515> ?p ?o ?g. }

• W3181044515 endingPage "9700" @default.
• W3181044515 startingPage "9648" @default.
• W3181044515 abstract "AbstractThere 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. SarmaKeywords: Immunoboosting agentsspike glycoproteinACE2coronavirusesAyurvedaCOVID-19 AcknowledgementsThe authors gratefully acknowledge Dr. Meraj Ahmad, Professor, Dept. of Sociology, University of Lucknow, Lucknow, India, for being the inspiration and motivation behind the present work in view of his exceptional work and contribution in the area of social sciences, social work, humanities and public health. The present study did not receive any extramural or intramural grant from funding agencies in the public, commercial, or not-for-profit sectors.Disclosure statementThe authors declare that they have no competing interests.Author contributionsRA planned, conceptualized and supervised the study as well as drafted, edited and revised the manuscript. AT, SS, AS, AG, SU, IH and RA carried out the computational analyses viz. molecular docking, molecular chemoinformatics, molecular dynamics simulation using LARMD online server, calculations, data analysis and interpretation whereas TA and MFK carried out molecular dynamics simulation studies using Schrödinger Release 2020-4 package. SS, MAK, SM, AM, ZS, GA, and SK co-supervised the study, provided critical inputs as well as co-edited, revised and critically reviewed the manuscript whereas BA co-ordinated the overall study design. All authors read and approved the final manuscript." @default.
• W3181044515 created "2021-07-19" @default.
• W3181044515 creator A5005923137 @default.
• W3181044515 creator A5007468975 @default.
• W3181044515 creator A5007750317 @default.
• W3181044515 creator A5011409257 @default.
• W3181044515 creator A5023475139 @default.
• W3181044515 creator A5030234656 @default.
• W3181044515 creator A5033410228 @default.
• W3181044515 creator A5038622187 @default.
• W3181044515 creator A5054212070 @default.
• W3181044515 creator A5060399178 @default.
• W3181044515 creator A5062466537 @default.
• W3181044515 creator A5078015377 @default.
• W3181044515 creator A5078756021 @default.
• W3181044515 creator A5082418943 @default.
• W3181044515 creator A5085148116 @default.
• W3181044515 creator A5085564417 @default.
• W3181044515 date "2021-07-09" @default.
• W3181044515 modified "2023-10-06" @default.
• W3181044515 title "Prophylactic and therapeutic potential of selected immunomodulatory agents from Ayurveda against coronaviruses amidst the current formidable scenario: an <i>in silico</i> analysis" @default.
• W3181044515 cites W1561210178 @default.
• W3181044515 cites W1686797737 @default.
• W3181044515 cites W2000246385 @default.
• W3181044515 cites W2003076573 @default.
• W3181044515 cites W2010600573 @default.
• W3181044515 cites W2011505858 @default.
• W3181044515 cites W2013090907 @default.
• W3181044515 cites W2033528241 @default.
• W3181044515 cites W2039478311 @default.
• W3181044515 cites W2047534469 @default.
• W3181044515 cites W2051738649 @default.
• W3181044515 cites W2052907531 @default.
• W3181044515 cites W2054562606 @default.
• W3181044515 cites W2056022472 @default.
• W3181044515 cites W2074274985 @default.
• W3181044515 cites W2086966031 @default.
• W3181044515 cites W2095807050 @default.
• W3181044515 cites W2100523239 @default.
• W3181044515 cites W2105149323 @default.
• W3181044515 cites W2105649494 @default.
• W3181044515 cites W2123159115 @default.
• W3181044515 cites W2126714395 @default.
• W3181044515 cites W2127126040 @default.
• W3181044515 cites W2132629607 @default.
• W3181044515 cites W2145949035 @default.
• W3181044515 cites W2147586301 @default.
• W3181044515 cites W2528045957 @default.
• W3181044515 cites W2580356750 @default.
• W3181044515 cites W2593436234 @default.
• W3181044515 cites W2794972396 @default.
• W3181044515 cites W2795298243 @default.
• W3181044515 cites W2810813181 @default.
• W3181044515 cites W2893674300 @default.
• W3181044515 cites W2895348670 @default.
• W3181044515 cites W2902664755 @default.
• W3181044515 cites W2908150594 @default.
• W3181044515 cites W2931144334 @default.
• W3181044515 cites W2937204944 @default.
• W3181044515 cites W2940851077 @default.
• W3181044515 cites W2963438866 @default.
• W3181044515 cites W2980935765 @default.
• W3181044515 cites W2993893341 @default.
• W3181044515 cites W2995936855 @default.
• W3181044515 cites W3001456238 @default.
• W3181044515 cites W3002108456 @default.
• W3181044515 cites W3007533211 @default.
• W3181044515 cites W3007886991 @default.
• W3181044515 cites W3009655369 @default.
• W3181044515 cites W3009912996 @default.
• W3181044515 cites W3010466793 @default.
• W3181044515 cites W3011384508 @default.
• W3181044515 cites W3011537081 @default.
• W3181044515 cites W3011701533 @default.
• W3181044515 cites W3012529899 @default.
• W3181044515 cites W3012550011 @default.
• W3181044515 cites W3013060960 @default.
• W3181044515 cites W3013223828 @default.
• W3181044515 cites W3013943119 @default.
• W3181044515 cites W3020511645 @default.
• W3181044515 cites W3023301167 @default.
• W3181044515 cites W3025559601 @default.
• W3181044515 cites W3034685222 @default.
• W3181044515 cites W3036505266 @default.
• W3181044515 cites W3036865214 @default.
• W3181044515 cites W3041148124 @default.
• W3181044515 cites W3044266701 @default.
• W3181044515 cites W3046974358 @default.
• W3181044515 cites W3082246640 @default.
• W3181044515 cites W3088854155 @default.
• W3181044515 cites W3092640439 @default.
• W3181044515 cites W3093345512 @default.
• W3181044515 cites W3095467329 @default.
• W3181044515 cites W3109424653 @default.
• W3181044515 cites W3110282457 @default.
• W3181044515 cites W3111067485 @default.
• W3181044515 cites W3117424820 @default.
• W3181044515 cites W3117661772 @default.

• next