ArticleDrug design, development and therapy2014
Pharmacoinformatics elucidation of potential drug targets against migraine to target ion channel protein KCNK18.
Article in Drug design, development and therapy, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 31 citations in OpenAlex.
- Migraine is a dysfunction of neuronal potassium ion channels.Frontiers in neurology · 2025Review
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- Targeting ion channels with ultra-large library screening for hit discovery.Frontiers in molecular neuroscience · 2023Review
- In silico elucidation of potential drug targets against oxygenase domain of Human eNOS Dysfunction.PloS one · 2023Article
- Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening.PloS one · 2022Article
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- Molecular docking analyses of CYP450 monooxygenases ofToxicology research · 2020Article
- Pharmacoinformatics and molecular docking reveal potential drug candidates against Schizophrenia to target TAAR6.Journal of cellular physiology · 2019Article
- The Role of TRESK in Discrete Sensory Neuron Populations and Somatosensory Processing.Frontiers in molecular neuroscience · 2019Article
- Current Therapeutic Molecules and Targets in Neurodegenerative Diseases Based on in silico Drug Design.Current neuropharmacology · 2018Review
- Pharmacoinformatics, Adaptive Evolution, and Elucidation of Six Novel Compounds for Schizophrenia Treatment by Targeting DAOA (G72) Isoforms.BioMed research international · 2017Article
- Pharmacoinformatic and molecular docking studies reveal potential novel antidepressants against neurodegenerative disorders by targeting HSPB8.Drug design, development and therapy · 2016Article
- Activation of TRESK channels by the inflammatory mediator lysophosphatidic acid balances nociceptive signalling.Scientific reports · 2015Article
- Two-pore domain potassium channels: potential therapeutic targets for the treatment of pain.Pflugers Archiv : European journal of physiology · 2015Review
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Migraine, a complex debilitating neurological disorder is strongly associated with potassium channel subfamily K member 18 (KCNK18). Research has emphasized that high levels of KCNK18 may be responsible for improper functioning of neurotransmitters, resulting in neurological disorders like migraine. In the present study, a hybrid approach of molecular docking and virtual screening were followed by pharmacophore identification and structure modeling. Screening was performed using a two-dimensional similarity search against recommended migraine drugs, keeping in view the physicochemical properties of drugs. LigandScout tool was used for exploring pharmacophore properties and designing novel molecules. Here, we report the screening of four novel compounds that have showed maximum binding affinity against KCNK18, obtained through the ZINC database, and Drug and Drug-Like libraries. Docking studies revealed that Asp-46, Ile-324, Ile-44, Gly-118, Leu-338, Val-113, and Phe-41 are critical residues for receptor-ligand interaction. A virtual screening approach coupled with docking energies and druglikeness rules illustrated that ergotamine and PB-414901692 are potential inhibitor compounds for targeting KCNK18. We propose that selected compounds may be more potent than the previously listed drug analogs based on the binding energy values. Further analysis of these inhibitors through site-directed mutagenesis could be helpful for exploring the details of ligand-binding pockets. Overall, the findings of this study may be helpful for designing novel therapeutic targets to cure migraine.
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