Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins
- Title
- Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins
- Creator
- Al-Zaqri N.; Pooventhiran T.; Alsalme A.; Warad I.; John A.M.; Thomas R.
- Description
- 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.
- Source
- Journal of Molecular Liquids, Vol-318
- Date
- 2020-01-01
- Publisher
- Elsevier B.V.
- Subject
- Coronavirus; DFT; Melatonin; NBO; NLO
- Coverage
- 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
- Rights
- All Open Access; Green Open Access
- Relation
- ISSN: 1677322; CODEN: JMLID
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Al-Zaqri N.; Pooventhiran T.; Alsalme A.; Warad I.; John A.M.; Thomas R., “Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 25, 2025, https://archives.christuniversity.in/items/show/16138.