Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins Subject The topic of the resource Coronavirus; DFT; Melatonin; NBO; NLO Description An account of the resource Melatonin is a natural hormone from the pineal gland that regulates the sleep-wake cycle. We examined the structure and physico-chemical properties of melatonin using electronic structure methods and molecular-mechanics tools. Density functional theory (DFT) was used to optimise the ground-state geometry of the molecule from frontier molecular orbitals, which were analysed using the B3LYP functional. As its electrons interacted with electromagnetic radiation, electronic excitations between different energy levels were analysed in detail using time-dependent DFT with CAM-B3LYP orbitals. The results provide a wealth of information about melatonin's electronic properties, which will enable the prediction of its bioactivity. Molecular docking studies predict the biological activity of the molecules against the coronavirus2 protein. Excellent docking scores of ?7.28, ?7.20, and ?7.06 kcal/mol indicate that melatonin can help to defend against the viral load in vulnerable populations. Hence it can be investigated as a candidate drug for the management of COVID. 2020 Elsevier B.V. Creator An entity primarily responsible for making the resource Al-Zaqri N.; Pooventhiran T.; Alsalme A.; Warad I.; John A.M.; Thomas R. Source A related resource from which the described resource is derived Journal of Molecular Liquids, Vol-318 Publisher An entity responsible for making the resource available Elsevier B.V. Date A point or period of time associated with an event in the lifecycle of the resource 2020-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.molliq.2020.114082" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molliq.2020.114082</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85089891937&amp;doi=10.1016%2Fj.molliq.2020.114082&amp;partnerID=40&amp;md5=2be56df45cb8f261641bd4295e1c7bc0" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85089891937&amp;doi=10.1016%2fj.molliq.2020.114082&amp;partnerID=40&amp;md5=2be56df45cb8f261641bd4295e1c7bc0</a> Rights Information about rights held in and over the resource All Open Access; Green Open Access Relation A related resource ISSN: 1677322; CODEN: JMLID Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Al-Zaqri N., Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia, Department of Chemistry, College of Science, Ibb University, P.O. Box 70270, Ibb, Yemen; Pooventhiran T., Department of Chemistry, St. Berchmans College (Autonomous), Changanassery, Kerala, India; Alsalme A., Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia; Warad I., Department of Chemistry, Science College, An-Najah National University, P.O. Box 7, Nablus, Palestine; John A.M., Department of Chemistry, CHRIST (Deemed to be University), Bangalore, Karnataka, India; Thomas R., Department of Chemistry, St. Berchmans College (Autonomous), Changanassery, Kerala, India