In Silico Molecular Docking Analysis of the Potential role of Reticuline and Coclaurine as Anti-colorectal Cancer Alkaloids
Maryam H. AL-Zahrani, Rana A. Alghamdi
Journal of Pharmaceutical Research International · pp. 33–42 · Published 4 Jan 2022
10.9734/jpri/2022/v34i1A35344Abstract
Background: Colorectal cancer (CRC) is a serious global epidemic, being the third most prevalent cancer worldwide, finding novel treatment alternatives for CRC is thus of the greatest importance. The atomic level interaction between a tiny molecule and a protein can be represented using molecular docking. Molecular docking is critical for visualizing ligand-protein interactions at the atomic level highlighting our knowledge of ligands behavior, which aids in the development of structure-based drugs. Methods: We used molecular docking to investigate the anticancer activity for two main ligands (reticuline and coclaurine) and four potential anticancer receptors (TNIK, VEGFR, EGFR and AKT2). Protein Data Bank provided the 3D structures of the receptor proteins, iGEMDOCK and AutoDock vina program were used for molecular docking. Results: Reticuline had the best docked postures and the highest interactive energy with CRC receptors: TNIK, VEGFR, EGFR and AKT2 with the following binding energy; -96.7, -117.8, -120.2, and -108.3 kcal/mol accordingly. Conclusion: According to this study, the investigated ligands were successfully docked onto reticuline and coclaurine ligands for drug interaction studies, the calculated binding energy demonstrate their importance as an anti-carcinogenic target. The current findings lay the groundwork for further research into reticuline and coclaurine as a potential CRC therapeutic option.
References (65)
- 1 KEGG: Kyoto Encyclopedia of Genes and Genomes [DOI]
- 2 Cancer incidence and mortality worldwide: Sources, methods and major patterns in GLOBOCAN 2012 [DOI]
- 3 pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures [DOI]
- 4 Biochemistry and molecular biology of plants
- 5 A geometric approach to macromolecule-ligand interactions [DOI]
- 6 Einfluss der Configuration auf die Wirkung der Enzyme [DOI]
- 7 VEGF targets the tumour cell [DOI]
- 8 ProTox: a web server for the in silico prediction of rodent oral toxicity [DOI]
- 9 Alkaloid Biosynthesis: Metabolism and Trafficking [DOI]
- 10 iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis [DOI]
- 11 Check your cultures! A list of cross‐contaminated or misidentified cell lines [DOI]
- 12 Multiple Conformational Changes in Enzyme Catalysis [DOI]
- 13 Physiological roles of PKB/Akt isoforms in development and disease [DOI]
- 14 Implementing anti-epidermal growth factor receptor (EGFR) therapy in metastatic colorectal cancer: challenges and future perspectives [DOI]
- 15 Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties [DOI]
- 16 Akt2 overexpression plays a critical role in the establishment of colorectal cancer metastasis [DOI]
- 17 The Traf2- and Nck-interacting Kinase as a Putative Effector of Rap2 to Regulate Actin Cytoskeleton [DOI]
- 18 TNIK inhibition abrogates colorectal cancer stemness [DOI]
- 19 Multi-dimensional QSAR in drug discovery [DOI]
- 20 The Protein Data Bank, 1999– [DOI]
- 21 ALKALOIDS-IMPORTANT THERAPEUTIC SECONDARY METABOLITES OF PLANT ORIGIN
- 22 The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning [DOI]
- 23 Third-generation epidermal growth factor receptor tyrosine kinase inhibitors for the treatment of non-small cell lung cancer [DOI]
- 24 Structure Based Design and Molecular Docking Studies for Phosphorylated Tau Inhibitors in Alzheimer’s Disease [DOI]
- 25 TIPE regulates VEGFR2 expression and promotes angiogenesis in colorectal cancer [DOI]
- 26 Vascular endothelial growth factor (VEGF), a survival factor for tumour cells: Implications for anti‐angiogenic therapy [DOI]
- 27 AKT-1, -2, and -3 are expressed in both normal and tumor tissues of the lung, breast, prostate, and colon.
- 28 Predictions of the ADMET Properties of Candidate Drug Molecules Utilizing Different QSAR/QSPR Modelling Approaches [DOI]
- 29 Quantification of protein surfaces, volumes and atom–atom contacts using a constrained Voronoi procedure [DOI]
- 30 Biochemical survey of the polar head of plant glycosylinositolphosphoceramides unravels broad diversity [DOI]
- 31 Fibroblast Growth Factor Receptor 2 Signaling in Breast Cancer [DOI]
- 32 Simultaneous determination of four alkaloids in Lindera aggregata by ultra-high-pressure liquid chromatography–tandem mass spectrometry [DOI]
- 33 MicroRNA-137 Contributes to Dampened Tumorigenesis in Human Gastric Cancer by Targeting AKT2 [DOI]
- 34 Allosteric Regulation of Serine Protease HtrA2 through Novel Non-Canonical Substrate Binding Pocket [DOI]
- 35 Cytotoxic effect of Annona muricata Linn leaves extract on Capan-1 cells [DOI]
- 36 Gallic acid induces apoptosis in EGFR-mutant non-small cell lung cancers by accelerating EGFR turnover [DOI]
- 37 Insight into the key interactions of bromodomain inhibitors based on molecular docking, interaction fingerprinting, molecular dynamics and binding free energy calculation [DOI]
- 38 Central depressant effects of reticuline extracted from Ocotea duckei in rats and mice [DOI]
- 39 Kernel Functions for Attributed Molecular Graphs – A New Similarity‐Based Approach to ADME Prediction in Classification and Regression [DOI]
- 40 Elevated expression of cancer‐associated proliferating cell nuclear antigen in high‐grade prostatic intraepithelial neoplasia and prostate cancer [DOI]
- 41 Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug Design [DOI]
- 42 Computational Analysis of Sterol Ligand Specificity of the Niemann Pick C2 Protein [DOI]
- 43 Design, synthesis, biological evaluation of benzoyl amide derivatives containing nitrogen heterocyclic ring as potential VEGFR-2 inhibitors [DOI]
- 44 PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem [DOI]
- 45 A novel pregnene analogs: synthesis, cytotoxicity on prostate cancer of PC-3 and LNCPa-AI cells and in silico molecular docking study [DOI]
- 46 The APOA1/C3/A4/A5 cluster and markers of allostatic load in the Boston Puerto Rican Health Study [DOI]
- 47 Insight into the binding theme of CA-074Me to cathepsin B: molecular dynamics simulations and scaffold hopping to identify potential analogues as anti-neurodegenerative diseases [DOI]
- 48 Coclaurine from Ocotea duckei [DOI]
- 49 The isolation of stepharine and coclaurine from Sarcopetalum harveyanum.
- 50 ChemSpider: An Online Chemical Information Resource [DOI]
- 51 Global Cancer Statistics 2020: GLOBOCAN Estimates of Incidence and Mortality Worldwide for 36 Cancers in 185 Countries [DOI]
- 52 Proceedings of the National Academy of Sciences, USA [DOI]
- 53 ADMET in silico modelling: towards prediction paradise? [DOI]
- 54 JOURNAL OF CHEMICAL INFORMATION AND MODELING [DOI]
- 55 Integrated Omics of Metastatic Colorectal Cancer [DOI]
- 56 Identification of the active substances and mechanisms of ginger for the treatment of colon cancer based on network pharmacology and molecular docking [DOI]
- 57 An Overview of Molecular Docking [DOI]
- 58 Phytochemical profiling of bioactive compounds, anti-inflammatory and analgesic potentials of Habenaria digitata Lindl.: Molecular docking based synergistic effect of the identified compounds [DOI]
- 59 Study of Caspase 8 Inhibition for the Management of Alzheimer’s Disease: A Molecular Docking and Dynamics Simulation [DOI]
- 60 In silico modeling and molecular docking insights of kaempferitrin for colon cancer-related molecular targets [DOI]
- 61 Molecular docking and synthesis of caffeic acid analogous and its anti-inflammatory, analgesic and ulcerogenic studies [DOI]
- 62 Density Functional Theory Studies and Molecular Docking on Xanthohumol, 8-Prenylnaringenin and Their Symmetric Substitute Diethanolamine Derivatives as Inhibitors for Colon Cancer-Related Proteins [DOI]
- 63 Amphiphilic desmuramyl peptides for the rational design of new vaccine adjuvants: Synthesis, in vitro modulation of inflammatory response and molecular docking studies [DOI]
- 64 International Journal on Biological Sciences [DOI]
- 65 Identification of the active substances and mechanisms of ginger for the treatment of colon cancer based on network pharmacology and molecular docking [DOI]
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