RESUMO
Coronavirus disease-19 (COVID-19) are deadly and infectious disease that impacts individuals in a variety of ways. Scientists have stepped up their attempts to find an antiviral drug that targets the spike protein (S) of Angiotensin converting enzyme 2 (ACE2) (receptor protein) as a viable therapeutic target for coronavirus. The most recent study examines the potential antagonistic effects of 17 phytochemicals present in the plant extraction of Euphorbia neriifolia on the anti-SARS-CoV-2 ACE2 protein. Computational techniques like molecular docking, absorption, distribution, metabolism, excretion, and toxicity (ADMET) investigations, and molecular dynamics (MD) simulation analysis were used to investigate the actions of these phytochemicals. The results of molecular docking studies showed that the control ligand (2-acetamido-2-deoxy-ß-D-glucopyranose) had a binding potential of -6.2 kcal/mol, but the binding potentials of delphin, ß-amyrin, and tulipanin are greater at -10.4, 10.0, and -9.6 kcal/mol. To verify their drug-likeness, the discovered hits were put via Lipinski filters and ADMET analysis. According to MD simulations of the complex run for 100 numbers, delphin binds to the SARS-CoV-2 ACE2 receptor's active region with good stability. In root-mean-square deviation (RMSD) and root mean square fluctuation (RMSF) calculations, delphinan, ß-amyrin, and tulipanin showed reduced variance with the receptor binding domain subunit 1(RBD S1) ACE2 protein complex. The solvent accessible surface area (SASA), radius of gyration (Rg), molecular surface area (MolSA), and polar surface area (PSA) validation results for these three compounds were likewise encouraging. The convenient binding energies across the 100 numbers binding period were discovered by using molecular mechanics of generalized born and surface (MM/GBSA) to estimate the ligand-binding free energies to the protein receptor. All things considered, the information points to a greater likelihood of chemicals found in Euphorbia neriifolia binding to the SARS-CoV-2 ACE2 active site. To determine these lead compounds' anti-SARS-CoV-2 potential, in vitro and in vivo studies should be conducted. How to cite this article: Islam MN, Pramanik MEA, Hossain MA, et al. Identification of Leading Compounds from Euphorbia Neriifolia (Dudsor) Extracts as a Potential Inhibitor of SARS-CoV-2 ACE2-RBDS1 Receptor Complex: An Insight from Molecular Docking ADMET Profiling and MD-simulation Studies. Euroasian J Hepato-Gastroenterol 2023;13(2):89-107.
RESUMO
BACKGROUND AND OBJECTIVE: Flower resources are prerequisites for survival and reproduction of aphidophagous hoverflies adults. It is, therefore, necessary to evaluate their foraging behavior with regards to different flowering species in order to utilize hoverflies to enhance conservation biological control (CBC) of aphids. MATERIALS AND METHODS: The foraging behavior of the female hoverfly, Sphaerophoria macrogaster (Thomson) was observed in coriander (Coriandrum sativum Linnaeus) and blue salvia (Salvia farinacea Bentham) flower patches using a focal sampling method combined with continuous recording. The sequences and durations of all foraging bouts were recorded during the residence of observed S. macrogaster in each flower patch. RESULTS: Significantly more transitions from searching to assessment of flowers were noted in coriander than in blue salvia flower patches (χ2 = 4.55, p<0.05). However, approaching to probing transitions were significantly more frequent in blue salvia than in coriander flower patches (χ2 = 9.59, p<0.05). Foragers showed significantly prolonged inter plant movement but shorter probing durations in coriander flower patches. Of interest, total duration of time spent in patches by S. macrogaster did not differ significantly between coriander and blue salvia. CONCLUSION: Results from the present study illustrated that both flowering plant species were apparently attractive to Sphaerophoria macrogaster females but these foragers preferred coriander flowers. This finding may form the basis of flower selection in and around the crop fields for enhancement of this aphidophagous natural enemy to maximize the biological control of aphids.