Article detail · 2023
Density functional modeling, and molecular docking with SARS-CoV-2 spike protein (Wuhan) and omicron S protein (variant) studies of new heterocyclic compounds including a pyrazoline nucleus
Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICSISSN 0739-1102
The ISSN points to another catalog journal; the name is from the YÖKSİS record.
- Year
- 2023
- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- YÖKSİS venue JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Catalog match (ISSN) Journal of Biomolecular Structure and Dynamics
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
OpenAlex · English
Nowadays, different vaccines and antiviral drugs have been developed and their effectiveness has been proven against SARS-CoV-2. Pyrazoline derivatives are biologically active molecules and exhibit broad-spectrum biological activity properties. In this scope, four new molecules (4a–d) including a pyrazoline core were synthesized in order to predict their antiviral properties theoretically. Compounds 4a–d were purified by the crystallization method. The structures of 4a–d were completely characterized by NMR, IR, and elemental analysis. The molecular structures of the compounds in the ground state have been optimized using density functional theory with the B3LYP/6-31++G(d,p) level. The quantum chemical parameters were predicted by density functional theory calculations. Moreover, the molecular docking studies of 4a–d with SARS-CoV-2 Spike protein (Wuhan) and omicron S protein (variant) were presented to investigate and predict potential interactions. The binding sites, binding types and energies, bond distances of the non-covalent interactions and calculated inhibition constants (calc. Ki) as a consequence of molecular docking for 4a–d were presented in this study. Furthermore, the stability of the protein-4a complex obtained from the docking was investigated through molecular dynamics simulation.Communicated by Ramaswamy H. Sarma
Topics
Citations
OpenAlex cited_by_count. Not a WoS or Scopus citation count; those sources have no separate column here.
25 citations
OpenAlex cited_by_count (cache / database)
39 publications in the local catalog that cite this work (OpenAlex reference match; not the full global list).
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