In silico study of inhibition activity of boceprevir drug against 2019-nCoV main protease
© 2023 Walter de Gruyter GmbH, Berlin/Boston..
Boceprevir drug is a ketoamide serine protease inhibitor with a linear peptidomimetic structure that exhibits inhibition activity against 2019-nCoV main protease. This paper reports electronic properties of boceprevir and its molecular docking as well as molecular dynamics simulation analysis with protein receptor. For this, the equilibrium structure of boceprevir has been obtained by DFT at B3LYP and ωB97XD levels with 6-311+G(d,p) basis set in gas and water mediums. HOMO-LUMO and absorption spectrum analysis have been used to evaluate the boceprevir's toxicity and photosensitivity, respectively. Molecular docking simulation has been performed to test the binding affinity of boceprevir with 2019-nCoV MPRO; which rendered a variety of desirable binding locations between the ligand and target protein's residue positions. The optimum binding location has been considered for molecular dynamics simulation. The findings have been addressed to clarify the boceprevir drug efficacy against the 2019-nCoV MPRO.
Medienart: |
E-Artikel |
---|
Erscheinungsjahr: |
2024 |
---|---|
Erschienen: |
2024 |
Enthalten in: |
Zur Gesamtaufnahme - volume:79 |
---|---|
Enthalten in: |
Zeitschrift fur Naturforschung. C, Journal of biosciences - 79(2024), 1-2 vom: 29. Jan., Seite 1-12 |
Sprache: |
Englisch |
---|
Beteiligte Personen: |
Tiwari, Gargi [VerfasserIn] |
---|
Links: |
---|
Anmerkungen: |
Date Completed 27.03.2024 Date Revised 27.03.2024 published: Electronic-Print Citation Status MEDLINE |
---|
doi: |
10.1515/znc-2023-0117 |
---|
funding: |
|
---|---|
Förderinstitution / Projekttitel: |
|
PPN (Katalog-ID): |
NLM366470167 |
---|
LEADER | 01000caa a22002652 4500 | ||
---|---|---|---|
001 | NLM366470167 | ||
003 | DE-627 | ||
005 | 20240327235557.0 | ||
007 | cr uuu---uuuuu | ||
008 | 240108s2024 xx |||||o 00| ||eng c | ||
024 | 7 | |a 10.1515/znc-2023-0117 |2 doi | |
028 | 5 | 2 | |a pubmed24n1351.xml |
035 | |a (DE-627)NLM366470167 | ||
035 | |a (NLM)38156366 | ||
040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
041 | |a eng | ||
100 | 1 | |a Tiwari, Gargi |e verfasserin |4 aut | |
245 | 1 | 0 | |a In silico study of inhibition activity of boceprevir drug against 2019-nCoV main protease |
264 | 1 | |c 2024 | |
336 | |a Text |b txt |2 rdacontent | ||
337 | |a ƒaComputermedien |b c |2 rdamedia | ||
338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
500 | |a Date Completed 27.03.2024 | ||
500 | |a Date Revised 27.03.2024 | ||
500 | |a published: Electronic-Print | ||
500 | |a Citation Status MEDLINE | ||
520 | |a © 2023 Walter de Gruyter GmbH, Berlin/Boston. | ||
520 | |a Boceprevir drug is a ketoamide serine protease inhibitor with a linear peptidomimetic structure that exhibits inhibition activity against 2019-nCoV main protease. This paper reports electronic properties of boceprevir and its molecular docking as well as molecular dynamics simulation analysis with protein receptor. For this, the equilibrium structure of boceprevir has been obtained by DFT at B3LYP and ωB97XD levels with 6-311+G(d,p) basis set in gas and water mediums. HOMO-LUMO and absorption spectrum analysis have been used to evaluate the boceprevir's toxicity and photosensitivity, respectively. Molecular docking simulation has been performed to test the binding affinity of boceprevir with 2019-nCoV MPRO; which rendered a variety of desirable binding locations between the ligand and target protein's residue positions. The optimum binding location has been considered for molecular dynamics simulation. The findings have been addressed to clarify the boceprevir drug efficacy against the 2019-nCoV MPRO | ||
650 | 4 | |a Journal Article | |
650 | 4 | |a 2019-nCoV MPRO | |
650 | 4 | |a COVID-19 | |
650 | 4 | |a MD simulation | |
650 | 4 | |a boceprevir | |
650 | 4 | |a molecular docking | |
650 | 7 | |a N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide |2 NLM | |
650 | 7 | |a 89BT58KELH |2 NLM | |
650 | 7 | |a Peptide Hydrolases |2 NLM | |
650 | 7 | |a EC 3.4.- |2 NLM | |
650 | 7 | |a Protease Inhibitors |2 NLM | |
650 | 7 | |a Proline |2 NLM | |
650 | 7 | |a 9DLQ4CIU6V |2 NLM | |
700 | 1 | |a Chauhan, Madan Singh |e verfasserin |4 aut | |
700 | 1 | |a Sharma, Dipendra |e verfasserin |4 aut | |
773 | 0 | 8 | |i Enthalten in |t Zeitschrift fur Naturforschung. C, Journal of biosciences |d 1987 |g 79(2024), 1-2 vom: 29. Jan., Seite 1-12 |w (DE-627)NLM012665029 |x 1865-7125 |7 nnns |
773 | 1 | 8 | |g volume:79 |g year:2024 |g number:1-2 |g day:29 |g month:01 |g pages:1-12 |
856 | 4 | 0 | |u http://dx.doi.org/10.1515/znc-2023-0117 |3 Volltext |
912 | |a GBV_USEFLAG_A | ||
912 | |a GBV_NLM | ||
951 | |a AR | ||
952 | |d 79 |j 2024 |e 1-2 |b 29 |c 01 |h 1-12 |