Molecular crystals and computational exploration of imines as drugs with reference to SARS-CoV-2 viral proteins.
In: Molecular Crystals & Liquid Crystals, Jg. 768 (2024-03-01), Heft 4, S. 52-75
Online
academicJournal
Three Imines (H2L1-H2L3) were designed, synthesized, and examined the molecular docking with SARS-CoV-2 Mpro (PDB ID: 6LU7 & 7LKD). The molecular docking results reveals that the imines (H2L1-H2L3) with 6LU7 protein of SARS-CoV-2 virus exhibited the binding affinity (ΔG) of −6.0, −6.4, and −6.8 kcal/mol with good inhibition constant (Ki) of 4.113, 4.237, and 4.239 µM, respectively. The docking results of the imines (H2L1-H2L3) with 7LKD also resulted binding affinity (ΔG) of −7.3, −7.8, and −7.5 kcal/mol with good inhibition constant (Ki) of 4.459, 4.897, and 5.638 µM, respectively. The molecular docking analysis predicted that the imines (H2L1-H2L3) may be used as anti-SARS-CoV-2 virus. [ABSTRACT FROM AUTHOR]
Titel: |
Molecular crystals and computational exploration of imines as drugs with reference to SARS-CoV-2 viral proteins.
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Autor/in / Beteiligte Person: | Singh, Simranjeet ; Choudhary, Mukesh |
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Zeitschrift: | Molecular Crystals & Liquid Crystals, Jg. 768 (2024-03-01), Heft 4, S. 52-75 |
Veröffentlichung: | 2024 |
Medientyp: | academicJournal |
ISSN: | 1542-1406 (print) |
DOI: | 10.1080/15421406.2023.2273670 |
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