Abstract
Janus kinase 2 (JAK2) is a tyrosine kinase receptor that belongs to the JAK family kinases is linked to oral cancer. We describe the molecular binding analysis of JAK2 with 23 compounds from tomotoes. Docking data shows five compounds (rutin, qucertin, narigenin, chlrogenia acid & kaempferol) with optimal binding features with JAK2 for further consideration.
Highlights
Oral cancer is the 6th frequently occurring cancer between both male and female population, and the third most common cancer in developing nations [1]
A molecular docking study was carried out to identify the biological activity of compounds from tomato against the Janus kinase 2 (JAK2) receptor in oral cancer
Rutin– JAK2 complex had the more negative ∆G values, so this indicates that rutin have high binding affinity towards the target protein JAK2
Summary
Oral cancer is the 6th frequently occurring cancer between both male and female population, and the third most common cancer in developing nations [1]. Computer aided drug design is one of the fastest drug designing methods; it includes various methods to discover novel compounds One of such method is molecular docking study of drug with target protein [9]. In the present study we collected the available compounds from tomato (Table 1) and identified their effect against oral cancer target JAK2 using molecular docking approach. Ligand Preparation: We used 12 reported compounds from tomato plant from literature. The structures of these compounds were retrieved in the Spatial Data File (.SDF) file format from the PubChem Compound Database (National Center for Biotechnology Information at https://pubchem.ncbi.nlm.nih.gov/). AutoDock Vina was for the docking studies of compounds with the target JAK2 receptor [18]. The binding poses of all compounds were observed and their interactions with the JAK2 were characterized, and the top most energetically good conformations of every ligand were selected
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