ArticleJournal of molecular liquids2020
Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins.
Article in Journal of molecular liquids, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 77 citations in OpenAlex.
- Molecular Docking as a Potential Approach in Repurposing Drugs Against COVID-19: a Systematic Review and Novel Pharmacophore Models.Current pharmacology reports · 2022Review
- Nitrile-containing pharmaceuticals: target, mechanism of action, and their SAR studies.RSC medicinal chemistry · 2021Review
- Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics.Journal of molecular modeling · 2021Article
- Pandémie COVID-19, sommeil et séquelles psychologiques: au nom du Réseau canadien du sommeil et des rythmes circadiens* et de la Société canadienne du sommeil*.Canadian journal of psychiatry. Revue canadienne de psychiatrie · 2021Article
- Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives.Journal of molecular modeling · 2021Article
- Biomolecular interactions with nanoparticles: applications for coronavirus disease 2019.Current opinion in colloid & interface science · 2021Review
- The Coronavirus Disease 2019 (COVID-19): Key Emphasis on Melatonin Safety and Therapeutic Efficacy.Antioxidants (Basel, Switzerland) · 2021Review
- Melatonin in Cancer Treatment: Current Knowledge and Future Opportunities.Molecules (Basel, Switzerland) · 2021Review
- Autism Spectrum Disorder patients may be susceptible to COVID-19 disease due to deficiency in melatonin.Medical hypotheses · 2021Article
- Pineal hormone melatonin as an adjuvant treatment for COVID‑19 (Review).International journal of molecular medicine · 2021Review
- Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations.Journal of molecular liquids · 2021Article
- New proposal involving nanoformulated melatonin targeted to the mitochondria as a potential COVID-19 treatment.Nanomedicine (London, England) · 2020Article
- Can Melatonin Be a Potential "Silver Bullet" in Treating COVID-19 Patients?Diseases (Basel, Switzerland) · 2020Review
- Targeting Host Defense System and Rescuing Compromised Mitochondria to Increase Tolerance against Pathogens by Melatonin May Impact Outcome of Deadly Virus Infection Pertinent to COVID-19.Molecules (Basel, Switzerland) · 2020Review
Corrections and comments
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Authors and funding
6 authors at 4 institutions in 4 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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.
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