Isolation and In Silico Anti-SARS-CoV-2 Papain-like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp.
Suleimen Y.M. Jose R.A. Suleimen R.N. Arenz C. Ishmuratova M. Toppet S. Dehaen W. Alsfouk A.A. Elkaeed E.B. Eissa I.H. Metwaly A.M.
February-2 2022MDPI
Molecules
2022#27Issue 4
Two rare 2-phenoxychromone derivatives, 6-demethoxy-4‘-O-capillarsine (1) and tenuflorin C (2), were isolated from the areal parts of Artemisia commutata and A. glauca, respectively, for the first time. Being rare in nature, the inhibition potentialities of 1 and 2 against SARS-CoV-2 was investigated using multistage in silico techniques. At first, molecular similarity and fingerprint studies were conducted for 1 and 2 against co-crystallized ligands of eight different COVID-19 enzymes. The carried-out studies indicated the similarity of 1 and 2 with TTT, the co-crystallized ligand of COVID-19 Papain-Like Protease (PLP), (PDB ID: 3E9S). Therefore, molecular docking studies of 1 and 2 against the PLP were carried out and revealed correct binding inside the active site exhibiting binding energies of −18.86 and −18.37 Kcal/mol, respectively. Further, in silico ADMET in addition to toxicity evaluation of 1 and 2 against seven models indicated the general safety and the likeness of 1 and 2 to be drugs. Lastly, to authenticate the binding and to investigate the thermodynamic characters, molecular dynamics (MD) simulation studies were conducted on 1 and PLP.
2-phenoxychromones , ADMET , Artemisia commutate , COVID-19 papain-like protease , MD simulations , Molecular docking , Molecular fingerprints , SARS-CoV-2
Text of the article Перейти на текст статьи
The International Centre for Interdisciplinary Solutions on Antibiotics and Secondary Metabolites, Republican Collection of Microorganisms, Nur-Sultan, 010000, Kazakhstan
The Laboratory of Engineering Profile of NMR Spectroscopy, Sh. Ualikhanov Kokshetau University, Kokshetau, 020000, Kazakhstan
Molecular Design & Synthesis, Department of Chemistry, Catholic University of Leuven, Heverlee, B-3001, Belgium
Department of Natural Science, Faculty of Technical Physics, L. N. Gumilyov Eurasian National University, Nur-Sultan, 010010, Kazakhstan
Institut für Chemie der Humboldt, Universität zu Berlin, Berlin, D-12489, Germany
Department of Botany, E.A. Buketov Karaganda University, Karaganda, 100024, Kazakhstan
Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia
Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Ad Diriyah, Riyadh, 13713, Saudi Arabia
Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, 11884, Egypt
Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, 11884, Egypt
Biopharmaceutical Products Research Department, Genetic Engineering and Biotechnology Research Institute, City of Scientific Research and Technological Applications (SRTA-City), Alexandria, 21934, Egypt
The International Centre for Interdisciplinary Solutions on Antibiotics and Secondary Metabolites
The Laboratory of Engineering Profile of NMR Spectroscopy
Molecular Design & Synthesis
Department of Natural Science
Institut für Chemie der Humboldt
Department of Botany
Department of Pharmaceutical Sciences
Department of Pharmaceutical Sciences
Pharmaceutical Medicinal Chemistry & Drug Design Department
Pharmacognosy and Medicinal Plants Department
Biopharmaceutical Products Research Department
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026