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Applying polypharma...
Applying polypharmacology approach for drug repurposing for SARS-CoV2
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- Jamir, Esther (author)
- CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, Assam, India.;Acad Sci & Innovat Res AcSIR, Ghaziabad, India.
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- Sarma, Himakshi (author)
- CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, Assam, India.
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- Priyadarsinee, Lipsa (author)
- CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, Assam, India.;Acad Sci & Innovat Res AcSIR, Ghaziabad, India.
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- Nagamani, Selvaraman (author)
- CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, Assam, India.;Acad Sci & Innovat Res AcSIR, Ghaziabad, India.
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- Kiewhuo, Kikrusenuo (author)
- CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, Assam, India.;Acad Sci & Innovat Res AcSIR, Ghaziabad, India.
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- Gaur, Anamika Singh (author)
- CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, Assam, India.;Acad Sci & Innovat Res AcSIR, Ghaziabad, India.
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- Rawal, Ravindra K. (author)
- CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, Assam, India.;Acad Sci & Innovat Res AcSIR, Ghaziabad, India.
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- Natarajan Arul, Murugan (author)
- KTH,Beräkningsvetenskap och beräkningsteknik (CST)
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- Subramanian, Venkatesan (author)
- Acad Sci & Innovat Res AcSIR, Ghaziabad, India.;CSIR Cent Leather Res Inst CLRI, Ctr High Comp, Chennai, Tamil Nadu, India.
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- Sastry, G. Narahari (author)
- CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, Assam, India.;Acad Sci & Innovat Res AcSIR, Ghaziabad, India.
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CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, Assam, India;Acad Sci & Innovat Res AcSIR, Ghaziabad, India. CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, Assam, India. (creator_code:org_t)
- 2022-04-22
- 2022
- English.
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In: Journal of Chemical Sciences. - : Springer Nature. - 0974-3626 .- 0973-7103. ; 134:2
- Related links:
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https://doi.org/10.1...
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Abstract
Subject headings
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- Exploring the new therapeutic indications of known drugs for treating COVID-19, popularly known as drug repurposing, is emerging as a pragmatic approach especially owing to the mounting pressure to control the pandemic. Targeting multiple targets with a single drug by employing drug repurposing known as the polypharmacology approach may be an optimised strategy for the development of effective therapeutics. In this study, virtual screening has been carried out on seven popular SARS-CoV-2 targets (3CL(pro), PLpro, RdRp (NSP12), NSP13, NSP14, NSP15, and NSP16). A total of 4015 approved drugs were screened against these targets. Four drugs namely venetoclax, tirilazad, acetyldigitoxin, and ledipasvir have been selected based on the docking score, ability to interact with four or more targets and having a reasonably good number of interactions with key residues in the targets. The MD simulations and MM-PBSA studies showed reasonable stability of protein-drug complexes and sustainability of key interactions between the drugs with their respective targets throughout the course of MD simulations. The identified four drug molecules were also compared with the known drugs namely elbasvir and nafamostat. While the study has provided a detailed account of the chosen protein-drug complexes, it has explored the nature of seven important targets of SARS-CoV-2 by evaluating the protein-drug complexation process in great detail.
Subject headings
- MEDICIN OCH HÄLSOVETENSKAP -- Klinisk medicin -- Infektionsmedicin (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Clinical Medicine -- Infectious Medicine (hsv//eng)
Keyword
- Polypharmacology
- Antivirals
- Drug repurposing
- Virtual screening
- MM-PBSA
Publication and Content Type
- ref (subject category)
- art (subject category)
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Jamir, Esther
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Sarma, Himakshi
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Priyadarsinee, L ...
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Nagamani, Selvar ...
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Kiewhuo, Kikruse ...
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Gaur, Anamika Si ...
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Rawal, Ravindra ...
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Natarajan Arul, ...
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Subramanian, Ven ...
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Sastry, G. Narah ...
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- About the subject
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- MEDICAL AND HEALTH SCIENCES
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MEDICAL AND HEAL ...
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and Clinical Medicin ...
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and Infectious Medic ...
- Articles in the publication
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Journal of Chemi ...
- By the university
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Royal Institute of Technology