Screening of the Interaction Tubulin andTubulin Ligands and Determination of the Best Anticarcinoma Medicinal Candidate

Introduction & Aim: As mitotic spindles, microtubules and tubulin are a research objective for cancer treatment. This research aims to help cancer treatment, reduction ofanticarcinoma drugs side effect and decrease medicinal research costs based on tubulin-ligand interaction prediction .Methods: This research includes two parts:Part 1 Relates to tubulin subunits that their structures are available in PDB database. For tubulin ligands prediction, different SCFBio tools including PARDock, RASPD, AADS and protSAV, were used. Also ZINC &NCl servers were used for appropriate ligands and docking.Part 2 relates to subunits that their structures are not available in PDB database. These subunits FASTA formats were then taken from UniProt and modeled in SWISS- MODELL, PS2 &I-TASSER servers. Using ProtSAV, their qualitieswere assessed. 3Drefine, Galaxy WEB and FG- MD, refine were applied to optimize the models. Then, the legands were pharmacologically assessed in Lazar, SwissADMEandadmetSAR star databases.Results: Based on the docking results, the best bond was -24.58 kcal/mol, cavity # 21, E chain of 5JCO, NFTACILMVY sequence, ligand number; NCl034774.Also, the ligands medicinal assessment results showed that among 4 ligands only ZINC20601870 has medicinal features.Conclusion: Regarding the docking results, ZINC20601870 is introduced as an anticarcinoma medicinal candidate for further research.