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Background Phytochemicals derived from Cydonia oblonga have been investigated for their anti-oxidant and anti-cancer activities in many cancer cells lines. The reported bioactive compounds are evaluated in-silico to develop a novel antagonist against pTEN and HBx to target hepatocellular carcinoma. Lower expression of pTEN or higher expression of HBx represents the progression of hepatocellular carcinoma (HCC). Objective This research is intended to identify the best candidate which interacts with our target proteins (pTEN and HBx) from the quince seeds by using computational methodologies. Materials and Methods The ternary structures of protein and phytochemicals reported in quince like derivatives of caffeoylquinic acid, kaempferol and quercetin, Chrysoeriol, Catechin and other compounds are retrieved from the online databanks. Druglikness analysis and ADMET profiling was done, followed by docking analysis. Lastly, molecular dynamics study was done to determine the complexes stability. Results Docking study revealed that CQA derivatives have the significant inhibitory potential of 3CQA and 5CQA with binding affinity of -7.53 and -7.49 against pTEN and -5.94 and -6.01 against HBx in comparison to the standard drug doxorubicin. The average RMSD and RMSF value for protein-ligand complexes were found quite stable comparative to the standard, while parameters like gyration and SASA supports the complexes having the significant binding and stability especially against pTEN. Conclusion The results obtained from the evaluation depict 3CQA and 5CQA shows best stability especially with the p10 protein target. Hence, these compounds have to be considered for detailed experimental studies to understand its biological function against HCC.

Phytochemicals derived from Cydonia oblonga have been investigated for their anti-oxidant and anti-cancer activities in various cancer cell lines. The reported bioactive compounds are evaluated in silico to develop a novel antagonist against pTEN (phosphatase and tensin homolog) and HBx (hepatitis B X-interacting protein) to target hepatocellular carcinoma. Lower expression of pTEN or higher expression of HBx represents the progression of hepatocellular carcinoma. This research is intended to identify the best candidate who interacts with our target proteins (pTEN and HBx) from the quince seeds by using computational methodologies. The ternary structures of the proteins and phytochemicals are retrieved from the online databases (RCSB and PubChem). The drug likeness analysis of the reported seventeen compounds was done, but only five follow the selection criteria. ADMET profiling of these five compounds was done, followed by docking analysis and molecular dynamics study of the best complexes to determine the stability of the complexes. A docking study revealed that caffeoylquinic acids (CQA) derivatives have the significant inhibitory potential of 3-O-caffeoylquinic acid (3CQA) and 5-O-caffeoylquinic acid (5CQA) with binding affinity of - 7.53 and - 7.49 against pTEN and - 5.94 and - 6.01 against HBx in comparison to the doxorubicin. The average root mean square deviation and root mean square fluctuation values for protein-ligand complexes were found quite stable compared to the standard, while parameters like gyration and SASA (solvent-accessible surface area) supported the complexes significant binding and stability. The results obtained from the evaluation show that 3CQA and 5CQA have the best stability, especially with the pTEN protein target. Hence, these compounds have to be considered for detailed experimental studies to understand their biological function against hepato-carcinoma.