DrugDevCovid19

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

Pemetrexed

ID MW HBD HBA
135410875  427.466
RB NOA Rings logP
121130.22

Function

DrugBank ID:

DB00642


Description:

Pemetrexed is a chemotherapy drug that is manufactured and marketed by Eli Lilly and Company under the brand name Alimta. It is indicated for use in combination with cisplatin for the treatment of patients with malignant pleural mesothelioma whose disease is either unresectable or who are otherwise not candidates for curative surgery. Its use in non-small cell lung cancer has also been investigated. [DrugBank]

Targets:

Thymidylate synthase (Humans); Bifunctional purine biosynthesis protein PURH (Humans); Dihydrofolate reductase (Humans); Trifunctional purine biosynthetic protein adenosine-3 (Humans) [DrugBank]

Pharmacodynamics:

Preclinical studies have shown that pemetrexed inhibits the in vitro growth of mesothelioma cell lines (MSTO-211H, NCI-H2052). Studies with the MSTO-211H mesothelioma cell line showed synergistic effects when pemetrexed was combined concurrently with cisplatin. [DrugBank]

Structures

SMILES:

Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1

2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Pemetrexed

Vina score: -10

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

Step 1 - Target prediction for Pemetrexed: SwissTargetPrediction

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

Step 2 - Blind docking for Pemetrexed: 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 Pemetrexed to perform blind docking.