Tracking the relevant researches of CADD drug development against COVID-19


11610526  377.413
RB NOA Rings logP


DrugBank ID:



Lasmiditan is an oral medication used in the termination of migraine headaches that was first approved for use in the United States in October 2019.Traditionally, the triptan class of anti-migraine medications (e.g.sumatriptan) have seen preferential use in the acute treatment of migraines due to their relatively favourable efficacy and safety. Their use is not devoid of concerns, however, and their vasoconstrictive activity can lead to blood pressure lability and other cardiovascular side effects - for this reason, these medications are less suitable for use in patients with pre-existing cardiovascular disorders.Triptans abort migraines via action at several serotonin receptors, including 5-HT1Dand 5-HT1Breceptors, and activity at the 5-HT1Breceptor has been specifically implicated in their vasoconstrictive activity.Lasmiditan, in contrast, is a highly selective agonist of 5-HT1Freceptors, carrying virtually no affinity for other receptors which appear to be largely responsible for the adverse effect profile of its predecessors - in other words, lasmiditan’s selectivity allows for the successful termination of migraines without causing vasoconstriction.Selectivity for 5-HT1F, a lack of vasoconstrictive activity, and the ability to terminate migraines through neuronal inhibition has resulted in the creation of a new class of anti-migraine medications in which lasmiditan is the first and only member [DrugBank]


5-hydroxytryptamine receptor 1F (Humans) [DrugBank]


Lasmiditan belongs to a new and novel class of acute anti-migraine medications that exert their effects via inhibition of neuronal firing rather than vasoconstriction of cerebral arteries.2 Lasmiditan appears to have a relatively quick onset of action (an important characteristic in acute migraine treatment) with some patients reporting benefit within 20 minutes.6 Due to its ability to cause CNS depression (e.g. drowsiness, dizziness), lasmiditan may cause significant driving impairment and patients should be advised not to participate in activities requiring mental alertness for at least 8 hours after dosing.7 Lasmiditan may carry some potential for abuse and should be used with caution in patients who may be at risk of drug abuse - its controlled substance scheduling is currently under review in the United States by the Drug Enforcement Administration (DEA).7 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Lasmiditan

Vina score: -11.3

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Lasmiditan: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Lasmiditan in the SMILES input box.

Step 2 - Blind docking for Lasmiditan: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Lasmiditan to perform blind docking.