دورية أكاديمية
أعرض في EDS

Identification of Natural Lead Compounds against Hemagglutinin-Esterase Surface Glycoprotein in Human Coronaviruses Investigated via MD Simulation, Principal Component Analysis, Cross-Correlation, H-Bond Plot and MMGBSA.

التفاصيل البيبلوغرافية
العنوان: Identification of Natural Lead Compounds against Hemagglutinin-Esterase Surface Glycoprotein in Human Coronaviruses Investigated via MD Simulation, Principal Component Analysis, Cross-Correlation, H-Bond Plot and MMGBSA.
المؤلفون: Ali I; Department of Biosciences, COMSATS (Commission on Science and Technology for Sustainable Development in the South) University Islamabad, Sahiwal Campus, Sahiwal 57000, Pakistan.; Department of Biosciences, COMSATS (Commission on Science and Technology for Sustainable Development in the South) University Islamabad, Islamabad Campus, Islamabad 45550, Pakistan., Rasheed MA; Department of Biosciences, COMSATS (Commission on Science and Technology for Sustainable Development in the South) University Islamabad, Sahiwal Campus, Sahiwal 57000, Pakistan., Cavalu S; Faculty of Medicine and Pharmacy, University of Oradea, P-ta 1 Decembrie 10, 410087 Oradea, Romania., Rahim K; Department of Microbiology, Cholistan University of Veterinary and Animal Sciences (CUVAS), Bahawalpur 63100, Pakistan., Ijaz S; Department of Biosciences, COMSATS (Commission on Science and Technology for Sustainable Development in the South) University Islamabad, Sahiwal Campus, Sahiwal 57000, Pakistan., Yahya G; Department of Microbiology and Immunology, Faculty of Pharmacy, Zagazig University, Zagazig 44519, Egypt., Goh LPW; Faculty of Science and Natural Resources, Universiti Malaysia Sabah, Jalan UMS, Kota Kinabalu 88400, Sabah, Malaysia., Popoviciu MS; Faculty of Medicine and Pharmacy, University of Oradea, P-ta 1 Decembrie 10, 410087 Oradea, Romania.
المصدر: Biomedicines [Biomedicines] 2023 Mar 06; Vol. 11 (3). Date of Electronic Publication: 2023 Mar 06.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: MDPI AG Country of Publication: Switzerland NLM ID: 101691304 Publication Model: Electronic Cited Medium: Print ISSN: 2227-9059 (Print) Linking ISSN: 22279059 NLM ISO Abbreviation: Biomedicines Subsets: PubMed not MEDLINE
أسماء مطبوعة: Original Publication: Basel, Switzerland : MDPI AG, [2013]-
مستخلص: The pandemic outbreak of human coronavirus is a global health concern that affects people of all ages and genders, but there is currently still no effective, approved and potential drug against human coronavirus, as many other coronavirus vaccines have serious side effects while the development of small antiviral inhibitors has gained tremendous attention. For this research, HE was used as a therapeutic target, as the spike protein displays a high binding affinity for both host ACE2 and viral HE glycoprotein. Molecular docking, pharmacophore modelling and virtual screening of 38,000 natural compounds were employed to find out the best natural inhibitor against human coronaviruses with more efficiency and fewer side effects and further evaluated via MD simulation, PCA, DCCR and MMGBSA. The lead compound 'Calceolarioside B' was identified on the basis of pharmacophoric features which depict favorable binding (ΔGbind -37.6799 kcal/mol) with the HE(5N11) receptor that describes positive correlation movements in active site residues with better stability, a robust H-bond network, compactness and reliable ADMET properties. The Fraxinus sieboldiana Blume plant containing the Calceolarioside B compound could be used as a potential inhibitor that shows a higher efficacy and potency with fewer side effects. This research work will aid investigators in the testing and identification of chemicals that are effective and useful against human coronavirus.
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معلومات مُعتمدة: University of Oradea, Romania
فهرسة مساهمة: Keywords: MD simulation; MMGBSA; dynamic cross correlation; energy decomposition; hemagglutinin esterase; human coronaviruses; lead compounds; molecular docking; pharmacophore model; principal component analysis
تواريخ الأحداث: Date Created: 20230329 Latest Revision: 20230331
رمز التحديث: 20230331
مُعرف محوري في PubMed: PMC10044901
DOI: 10.3390/biomedicines11030793
PMID: 36979773
قاعدة البيانات: MEDLINE
الوصف
تدمد:2227-9059
DOI:10.3390/biomedicines11030793