Investigation of berberine and its derivatives in Sars Cov-2 main protease structure by molecular docking, PROTOX-II and ADMET methods: in machine learning and in silico study-Reference-Cited by-同舟云学术

Investigation of berberine and its derivatives in Sars Cov-2 main protease structure by molecular docking, PROTOX-II and ADMET methods: in machine learning and in silico study

Published:2022-11-11 Issue: Volume: Page:1-16
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Oner Erkan¹^ORCID,Al-Khafaji Khattab²³^ORCID,Mezher Mezher H.⁴,Demirhan Ilter⁵,Suhail Wadi Jaafar⁶^ORCID,Belge Kurutas Ergul⁷,Yalin Serap¹^ORCID,Choowongkomon Kiattawee²^ORCID

Affiliation:

1. Departmant of Biochemistry, Faculty of Pharmacy, Mersin University, Mersin, Turkey

2. Department of Biochemistry, Faculty of Science, Kastsart University, Bangkok, Thailand

3. College of Dentistry, The University of Mashreq, Baghdad, Iraq

4. Department of Computer Technique Engineering, Islamic university, Babel, Iraq

5. Department of Electronic-Automation, Vocational School of Health Sciences, HarranUniversity, Sanlıurfa, Turkey

6. Pharmacy Department, AL-Rafidain University College, Baghdad, Iraq

7. Department of Biochemistry, Faculty of Medicine, Sutcu Imam University, Kahramanmaras, Turkey

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2022.2142848

Reference37 articles.

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

2. Identification of naphthyridine and quinoline derivatives as potential Nsp16-Nsp10 inhibitors: a pharmacoinformatics study

3. ProTox-II: a webserver for the prediction of toxicity of chemicals

4. Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models

5. Synthesis of 9-substituted derivatives of berberine as anti-HIV agents

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