© STM Journals 2023. All Rights Reserved 14 STM JOURNALS Volume 1, Issue 2, 2023 DOI (Journal): 10.37628/IJBCB July–December Internatonal Journal of Bioinformatcs and Computatonal Biology https://journals.stmjournals.com/ijbcb/ Research IJBCB A Structure-based Design Approach to Catharanthus roseus Phytoconsttuents as Potental Inhibitors of B-Cell Lymphoma 6 Protein Shahid Attar 1, *, Samiksha Bhor 2 Abstract Objectives: Lymphoma is a cancerous disease. It develops into millions of people worldwide. Identify the naturally active compounds from Catharanthus roseus, they have multiple values in the medicinal field of Siddha, and Indian Ayurveda are used as a disease-preventing agent. Drug illness prediction, toxicity prediction, statistical information, molecular docking, as well as absorption, distribution, metabolism, and excretion (ADME) analysis are used to predict the fit ligand as a drug. Methods: The database of protein data bank (PDB) was used to retrieve the BCL6 protein and its chains after the purification. The poor binding affinity of ligands with target protein was removed, ADMET analysis and Swiss-ADME lab webserver were used for drug-likeness analysis, and molecular docking is done with the PyRx. Results: The dihedral angles Φ and ψ combination in the backbone of protein is shown in the Ramachandran plot analysis. The five compounds of C. roseus have a potential binding affinity with BCL6 found in molecular docking. ADMET profile and docking interaction showed five compounds Perivine, Alstonine, Quercetin, 16-Methoxytabersonine, and Vindolininol are possess the properties of the drug and safe to use. Conclusion: The previous and present studies suggest that Perivine, Alstonine, Quercetin, 16-Methoxytabersonine, and Vindolininol could inhibit the chain A, B, and C of BCL6 protein and have significant affinity binding. The therapeutic strategies against B-cell lymphoma interpreted based on molecular binding and interaction. Keywords: Catharanthus roseus, B-cell lymphoma, Cancer, Phytocompound, BCL6, Auto-docking, ADMET analysis. INTRODUCTION Lymphomas are the cancer of the lymphatic system divided into Non-Hodgkin (NHL) and Hodgkin (NL), where approximately 90% and 10% of illnesses are observed. B-cell, T-cell, and NK- cell types observed in NHL and NL were divided into classical and nonclassical types. Diffuse large B-cell lymphoma, follicular lymphoma, extranodal marginal zone lymphoma of mucosa-associated lymphoid tissue, mantle cell lymphoma, and Burkitt lymphoma are types of B-cell lymphoma [1]. The effective humoral immune response depends on the BCL6 protein interacting with transcriptional factors, and signaling mediators. The BCL6 helps B-cell hyper somatic mutation and development in the germinal center (GC) [2]. *Author for Correspondence Shahid Attar E-mail: shahidattar0099@gmail.com 1 Student, Department of Bioinformatics, BioNome, Bengaluru, Karnataka, India 2 Bioinformatics Associate, Department of Biotechnology, BioNome, Bengaluru, Karnataka, India Received Date: May 9, 2023 Accepted Date: May 31, 2023 Published Date: June 30, 2023 Citation: Shahid Attar, Samiksha Bhor. A Structure-based Design Approach to Catharanthus roseus Phytoconstituents as Potential Inhibitors of B-Cell Lymphoma 6 Protein. International Journal of Bioinformatics and Computational Biology. 2023; 1(2): 14–34p.