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-Reference-Cited by-同舟云学术

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

Published:2023-01-29 Issue: Volume: Page:1-15
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Akman Soner¹,Akkoc Senem²³^ORCID,Zeyrek Celal Tugrul⁴,Muhammed Muhammed Tilahun⁵,Ilhan Ilhan Ozer¹

Affiliation:

1. Faculty of Science, Department of Chemistry, Erciyes University, Kayseri, Turkey

2. Department of Basic Pharmaceutical Sciences, Faculty of Pharmacy, Suleyman Demirel University, Isparta, Turkey

3. Faculty of Engineering and Natural Sciences, Bahçeşehir University, Istanbul, Turkey

4. Department of Medical Services and Techniques, Çankırı Karatekin University, Çankırı, Turkey

5. Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Suleyman Demirel University, Isparta, Turkey

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2023.2169765

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1. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

2. Design, Synthesis, Kinetic Analysis and Pharmacophore-Directed Discovery of 3-Ethylaniline Hybrid Imino-Thiazolidinone as Potential Inhibitor of Carbonic Anhydrase II: An Emerging Biological Target for Treatment of Cancer

3. Synthesis and DP-IV inhibition of cyano-pyrazoline derivatives as potent anti-diabetic agents

4. Drug design of new therapeutic agents: molecular docking, molecular dynamics simulation, DFT and POM analyses of new Schiff base ligands and impact of substituents on bioactivity of their potential antifungal pharmacophore site

5. Design, Synthesis and Biological Evaluation of Novel Furan & Thiophene Containing Pyrazolyl Pyrazolines as Antimalarial Agents

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