A Student Led Computational Screening of Peptide Inhibitors against Main Protease of SARS-CoV-2

Autor/inn/en	Khan, Anika Tajrian; Chowdhury, Golam Mahmud; Hafsah, Juwairiyah; Maruf, Md; Raihan, Md Riyad Hossen; Chowdhury, Md Talha; Nawal, Nafisa; Tasnim, Nishat; Saha, Pranto; Roy, Prottoy; Tabassum, Raya; Rodrigues, Souvick Patrick; Hasan, Walid; Samanta, Zarin Tasnim; Kamal, Suprio; Nazir, Md Shahoriar; Ali, Md Ackas; Halim, Mohammad A.
Titel	A Student Led Computational Screening of Peptide Inhibitors against Main Protease of SARS-CoV-2
Quelle	In: Biochemistry and Molecular Biology Education, 50 (2022) 1, S.7-20 (14 Seiten)Infoseite zur Zeitschrift PDF als Volltext Verfügbarkeit
Zusatzinformation	ORCID (Ali, Md Ackas) ORCID (Halim, Mohammad A.)
Sprache	englisch
Dokumenttyp	gedruckt; online; Zeitschriftenaufsatz
ISSN	1470-8175
DOI	10.1002/bmb.21580
Schlagwörter	COVID-19; Acquired Immunodeficiency Syndrome (AIDS); Middle School Students; High School Students; Computation; Molecular Biology; Chemistry; Student Research; Content Area Writing + Suchen Sie Ihr Suchwort? Middle school; Middle schools; Student; Students; Mittelschule; Mittelstufenschule; Schüler; Schülerin; High school; High schools; Oberschule; Studentin; Molekularbiologie; Chemie; Studentenforschung; Schriftliche Übung
Abstract	The main protease of SARS-CoV-2 is a promising drug target due to its functional role as a catalytic dyad in mediating proteolysis during the viral life cycle. In this study, experimentally proven 14 HIV protease peptides were screened against the main protease of SARS-CoV-2. Fourteen middle and high school "student researchers" were trained on relevant computational tools, provided with necessary biological and chemical background and scientific article writing. They performed the primary screening via molecular docking and the best performing complexes were subjected to molecular dynamics simulations. Molecular docking revealed that HIP82 and HIP1079 can bind with the catalytic residues, however after molecular dynamics simulation only HIP1079 retained its interaction with the catalytic sites. The student researchers were also trained to write scientific article and were involved with drafting of the manuscript. This project provided the student researchers an insight into multi-disciplinary research in biology and chemistry, inspired them about practical approaches of computational chemistry in solving a real-world problem like a global pandemic. This project also serves as an example to introduce scientific inquiry, research methodology, critical thinking, scientific writing, and communication for high school students. (As Provided).
Anmerkungen	Wiley. Available from: John Wiley & Sons, Inc. 111 River Street, Hoboken, NJ 07030. Tel: 800-835-6770; e-mail: cs-journals@wiley.com; Web site: https://www.wiley.com/en-us
Erfasst von	ERIC (Education Resources Information Center), Washington, DC
Update	2024/1/01