Identification of compounds from curcuma longa with in silico binding potential against sars-cov-2 and human host proteins involve in virus entry and pathogenesis
By: Kumar, S
.
Contributor(s): Singh, A. K.
Publisher: Mumbai Indian Journal of Pharmaceutical Science 2021Edition: Vol.83(6), Nov-Dec.Description: 1181-1195p.Subject(s): PHARMACEUTICSOnline resources: Click here
In:
Indian journal of pharmaceutical sciencesSummary: Severe acute respiratory syndrome coronavirus 2 and associated coronavirus disease 2019 is a newly
identified human coronavirus has imposed a serious threat to global health. The rapid transmission of
severe acute respiratory syndrome coronavirus 2 and its ability to spread in humans have prompted
the development of new approaches for its treatment. Severe acute respiratory syndrome coronavirus
2 requires RNA-dependent RNA polymerases for life cycle propagation and Spike (S)-protein for
attachment to the host cell surface receptors. The virus enters the human body with the assistance of a
key functional host receptor dipeptidyl peptidase-4 primed by transmembrane serine protease 2 which are
putative targets for drug development. We performed screening of 267 compounds from Curcuma longa
L. (Zingiberaceae family) against the viral S-protein and RNA-dependent RNA polymerases and host
receptor proteins dipeptidyl peptidase-4 and transmembrane serine protease 2 using in silico molecular
docking. Compounds C1, ((4Z,6E)-1,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-
3-one) and C6 ((4Z,6E)-1,5-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-4,6-
dien-3-one) exhibited tight binding to the S1 domain of the Spike protein than VE607 and with RNA-
dependent RNA polymerase protein more effectively than ribavirin and remdesivir. These compounds
also interacted with the human host proteins dipeptidyl peptidase-4 and transmembrane serine protease
2 with higher efficiency than standard inhibitors sitagliptin and camostat mesylate. The lead compounds
showed favorable free binding energy for all the studied protein-ligand complexes in Molecular mechanics/
Generalized born model and solvent accessibility analysis. Besides, other Curcuma longa compounds
C14 and C23 exhibited almost similar potential against these target proteins. The structure based
optimization and molecular docking studies have provided information on some lead Curcuma longa
compounds with probability for advancement in preclinical research.
| Item type | Current location | Call number | Status | Date due | Barcode | Item holds |
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Articles Abstract Database
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School of Pharmacy Archieval Section | Not for loan | 2022-1232 |
Severe acute respiratory syndrome coronavirus 2 and associated coronavirus disease 2019 is a newly
identified human coronavirus has imposed a serious threat to global health. The rapid transmission of
severe acute respiratory syndrome coronavirus 2 and its ability to spread in humans have prompted
the development of new approaches for its treatment. Severe acute respiratory syndrome coronavirus
2 requires RNA-dependent RNA polymerases for life cycle propagation and Spike (S)-protein for
attachment to the host cell surface receptors. The virus enters the human body with the assistance of a
key functional host receptor dipeptidyl peptidase-4 primed by transmembrane serine protease 2 which are
putative targets for drug development. We performed screening of 267 compounds from Curcuma longa
L. (Zingiberaceae family) against the viral S-protein and RNA-dependent RNA polymerases and host
receptor proteins dipeptidyl peptidase-4 and transmembrane serine protease 2 using in silico molecular
docking. Compounds C1, ((4Z,6E)-1,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-
3-one) and C6 ((4Z,6E)-1,5-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-4,6-
dien-3-one) exhibited tight binding to the S1 domain of the Spike protein than VE607 and with RNA-
dependent RNA polymerase protein more effectively than ribavirin and remdesivir. These compounds
also interacted with the human host proteins dipeptidyl peptidase-4 and transmembrane serine protease
2 with higher efficiency than standard inhibitors sitagliptin and camostat mesylate. The lead compounds
showed favorable free binding energy for all the studied protein-ligand complexes in Molecular mechanics/
Generalized born model and solvent accessibility analysis. Besides, other Curcuma longa compounds
C14 and C23 exhibited almost similar potential against these target proteins. The structure based
optimization and molecular docking studies have provided information on some lead Curcuma longa
compounds with probability for advancement in preclinical research.
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