Treffer: Targeting Colorectal Cancer With Helicteres isora L.: Integrative Approach Combining Network Pharmacology, Molecular Docking, Molecular Dynamics Simulations, and In Vitro Validation.
Title:
Targeting Colorectal Cancer With Helicteres isora L.: Integrative Approach Combining Network Pharmacology, Molecular Docking, Molecular Dynamics Simulations, and In Vitro Validation.
Authors:
Kagawad P; Department of Pharmaceutical Chemistry, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Belagavi, India., Sutar N; Department of Pharmaceutical Chemistry, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Belagavi, India., Hegade B; Department of Pharmaceutical Chemistry, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Belagavi, India., Gudasi S; Department of Pharmacognosy, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Belagavi, India., Bhandurge P; Department of Pharmaceutical Chemistry, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Belagavi, India.
Source:
Chemistry & biodiversity [Chem Biodivers] 2026 Feb; Vol. 23 (2), pp. e02675. Date of Electronic Publication: 2025 Dec 17.
Publication Type:
Journal Article
Language:
English
Journal Info:
Publisher: Verlag Helvetica Chimica Acta Country of Publication: Switzerland NLM ID: 101197449 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1612-1880 (Electronic) Linking ISSN: 16121872 NLM ISO Abbreviation: Chem Biodivers Subsets: MEDLINE
Imprint Name(s):
Original Publication: Zürich, Switzerland : Hoboken, NJ : Verlag Helvetica Chimica Acta ; Distributed in the USA by Wiley, c2004-
MeSH Terms:
Colorectal Neoplasms*/drug therapy , Colorectal Neoplasms*/pathology , Colorectal Neoplasms*/metabolism , Antineoplastic Agents, Phytogenic*/pharmacology , Antineoplastic Agents, Phytogenic*/chemistry , Antineoplastic Agents, Phytogenic*/isolation & purification , Plant Extracts*/chemistry , Plant Extracts*/pharmacology , Plant Extracts*/isolation & purification , Antioxidants*/pharmacology , Antioxidants*/chemistry , Antioxidants*/isolation & purification , Molecular Docking Simulation*, Cell Proliferation/drug effects ; Cell Survival/drug effects ; Humans ; Network Pharmacology ; Molecular Dynamics Simulation ; Drug Screening Assays, Antitumor ; Structure-Activity Relationship ; HCT116 Cells ; Dose-Response Relationship, Drug ; Molecular Structure
References:
N. Keum and E. Giovannucci, “Global Burden of Colorectal Cancer: Emerging Trends, Risk Factors and Prevention Strategies,” Nature Reviews Gastroenterology & Hepatology 16, no. 12 (2019): 713–732, https://doi.org/10.1038/s41575‐019‐0189‐8.
Colorectal Cancer—World Health Organization (WHO), https://www.who.int/colorectal‐cancer.
E. J. Kuipers, W. M. Grady, D. Lieberman, et al., “Colorectal cancer,” Nature Reviews Disease Primers 1, (2015): 15065, https://doi.org/10.1038/nrdp.2015.65.
M. S. Hossain, H. Karuniawati, A. A. Jairoun, et al., “Colorectal Cancer: A Review of Carcinogenesis, Global Epidemiology, Current Challenges, Risk Factors, Preventive and Treatment Strategies,” Cancers 14, no. 7 (2022): 1732, https://doi.org/10.3390/cancers14071732.
X. Yang, D. Wu, Y. Liu, et al., “Global Disease Burden Linked to Diet High in Red Meat and Colorectal Cancer From 1990 to 2019 and Its Prediction up to 2030,” Frontiers in Nutrition 11 (2024): 1366553, https://doi.org/10.3389/fnut.2024.1366553.
R. Hull, F. Z. Francies, M. Oyomno, and Z. Dlamini, “Colorectal cancer genetics, incidence and risk factors: in search for targeted therapies.” Cancer Management and Research (2020): 9869–9882, https://doi.org/10.2147/CMAR.S251223.
A. Malki, R. A. Elruz, I. Gupta, A. Allouch, S. Vranic, and A.‐E. Al Moustafa, “Molecular Mechanisms of Colon Cancer Progression and Metastasis: Recent Insights and Advancements,” International Journal of Molecular Sciences 22, no. 1 (2020): 130, https://doi.org/10.3390/ijms22010130.
F. De Palma, V. D'argenio, J. Pol, G. Kroemer, M. Maiuri, and F. Salvatore, “The Molecular Hallmarks of the Serrated Pathway in Colorectal Cancer,” Cancers 11, no. 7 (2019): 1017, https://doi.org/10.3390/cancers11071017.
R. Ahmad, J. Singh, A. Wunnava, O. Al‐Obeed, M. Abdulla, and S. Srivastava, “Emerging Trends in Colorectal Cancer: Dysregulated Signaling Pathways (Review),” International Journal of Molecular Medicine 47, no. 3 (2021): 14, https://doi.org/10.3892/ijmm.2021.4847.
A. Kumar, V. Gautam, A. Sandhu, K. Rawat, A. Sharma, and L. Saha, “Current and Emerging Therapeutic Approaches for Colorectal Cancer: A Comprehensive Review,” World Journal of Gastrointestinal Surgery 15, no. 4 (2023): 495–519, https://doi.org/10.4240/wjgs.v15.i4.495.
A. B. Benson, A. P. Venook, M. M. Al‐Hawary, et al., “Colon Cancer, Version 2.2021, NCCN Clinical Practice Guidelines in Oncology,” Journal of the National Comprehensive Cancer Network 19, no. 3 (2021): 329–359, https://doi.org/10.6004/jnccn.2021.0012.
H. Tanioka, M. Asano, R. Yoshida, et al., “Cetuximab Retreatment in Patients With Metastatic Colorectal Cancer Who Exhibited a Clinical Benefit in Response to Prior Cetuximab: A Retrospective Study,” Oncology Letters 16, no. 3 (2018): 3674–3680, https://doi.org/10.3892/ol.2018.9127.
G. Mauri, E. G. Pizzutilo, A. Amatu, et al., “Retreatment With Anti‐EGFR Monoclonal Antibodies in Metastatic Colorectal Cancer: Systematic Review of Different Strategies,” Cancer Treatment Reviews 73 (2019): 41–53, https://doi.org/10.1016/j.ctrv.2018.12.006.
H. Fujii, N. Matsuhashi, M. Kitahora, et al., “Bevacizumab in Combination With TAS‐102 Improves Clinical Outcomes in Patients With Refractory Metastatic Colorectal Cancer: A Retrospective Study,” The Oncologist 25, no. 3 (2020): e469–e476, https://doi.org/10.1634/theoncologist.2019‐0541.
Z. Yang, X. Deng, Z. Yang, et al., “Current Chemotherapy Strategies for Colorectal Cancer: Challenges and Future Directions,” Asian Journal of Medicine and Biomedicine no. 1 (2025): 59–86, https://doi.org/10.37231/ajmb.2025.9.1.811.
E. Grassilli and M. G. Cerrito, “Emerging Actionable Targets to Treat Therapy‐Resistant Colorectal Cancers.” Cancer Drug Resistance 2022, 5(1): 36, https://doi.org/10.20517/cdr.2021.96.
S. Kaur, P. Mayanglambam, D. Bajwan, and N. Thakur, “Chemotherapy and Its Adverse Effects‐A Systematic Review,” International Journal of Nursing Education and Research 10, no. 4 (2022): 399–402, https://doi.org/10.52711/2454‐2660.2022.00090.
C. Carr, J. Ng, and T. Wigmore, “The Side Effects of Chemotherapeutic Agents,” Current Anaesthesia & Critical Care 19, no. 2 (2008): 70–79, https://doi.org/10.1016/j.cacc.2008.01.004.
S. Gudasi, K. Patil, A. Chougla, and P. Shetti, “Stability‐Indicating HPTLC Method for Concurrent Estimation of Triacontane and Beta‐Sitosterol in Ailanthus Excelsa Roxb.: A DoE Approach,” Journal of Young Pharmacists 16, no. 2 (2024): 269–279, https://doi.org/10.5530/jyp.2024.16.35.
S. Gudasi and M. B. Patil, “Comprehensive Review on Anti‐Obesity Effects of Plant‐Derived Compounds: Evidence From 3T3‐L1 Adipocytes and High‐Fat Diet Models,” Aspects of Molecular Medicine 5 (2025): 100089, https://doi.org/10.1016/j.amolm.2025.100089.
S. Pote, P. Salve, S. Gudasi, and S. Gurav, “Unravelling the Anti‐inflammatory Potential of Mitragyna parvifolia: A Mechanistic and Data‐Driven Approach to Herbal Medicine,” Journal of Herbal Medicine 52 (2025): 101038, https://doi.org/10.1016/j.hermed.2025.101038.
K. Beauty, S. Talib, and E. Mohd, “Phytochemistry and Pharmacology of Helicteres isora Linn. (Marodphali): Ayurvedic Insights and Medicinal Overview,” International Journal of Ayurveda and Pharma Research (2024): 118–128, https://doi.org/10.47070/ijapr.v12i12.3457.
R. Dayal, A. Singh, R. P. Ojha, and K. P. Mishra, “Possible Therapeutic Potential of Helicteres isora (L.) and Its Mechanism of Action in Diseases,” Journal of Medicinal Plants Studies 3, no. 2 (2015): 95–100.
S. P. Mahire and S. N. Patel, “Extraction of Phytochemicals and Study of its Antimicrobial and Antioxidant Activity of Helicteres isora L.” Clinical Phytoscience 6 (2020): 40, https://doi.org/10.1186/s40816‐020‐00156‐1.
A. D. Srivastav, V. Singh, D. Singh, B. S. Giri, and D. Singh, “Analysis of Natural Wax From Nelumbo Nucifera Leaves by Using Polar and Non‐polar Organic Solvents,” Process Biochemistry 106 (2021): 96–102, https://doi.org/10.1016/j.procbio.2021.04.007.
P. Kagawad, P. Bhandurge, R. Singadi, S. Suryawanshi, and K. Gaikwad, “Phytochemical Screening of Diospyros paniculata Bark and In Vitro Cytotoxic Study on Human Breast Cancer Cell Line,” Journal of Natural Remedies 24 (2024): 601–610, https://doi.org/10.18311/jnr/2024/34642.
J. R. Shaikh and M. K. Patil, “Qualitative Tests for Preliminary Phytochemical Screening: An Overview,” International Journal of Chemical Studies 8, no. 2 (2020): 603–608, https://doi.org/10.22271/chemi.2020.v8.i2i.8834.
O. A. Aiyegoro and A. I. Okoh, “Preliminary Phytochemical Screening and in Vitro Antioxidant Activities of the Aqueous Extract of Helichrysum Longifolium DC,” BMC Complementary and Alternative Medicine 10 (2010): 1–8, https://doi.org/10.1186/1472‐6882‐10‐21.
S. George, S. V. Bhalerao, E. A. Lidstone, et al., “Cytotoxicity Screening of Bangladeshi Medicinal Plant Extracts on Pancreatic Cancer Cells,” BMC Complementary and Alternative Medicine 10, no. 1 (2010): 52, https://doi.org/10.1186/1472‐6882‐10‐52.
S. Gudasi, S. Gharge, R. Koli, and P. Kagawad, “Exploring In‐Silico, In‐Vitro Antioxidant, and Cytotoxic Potential of Valerian wallichii by On Cervical Epithelial Carcinoma (HeLa) Cell Lines,” Chemistry & Biodiversity 21, no. 3 (2024): e202302072, https://doi.org/10.1002/cbdv.202302072.
A. M. Bulbule, P. S. Mandroli, K. G. Bhat, and C. M. Bogar, “In Vitro Evaluation of Cytotoxicity of Emblica officinalis (Amla) on Cultured Human Primary Dental Pulp Fibroblasts,” Journal of the Indian Society of Pedodontics and Preventive Dentistry 37 (2019): 251–257.
S. Gharge, C. V. Balikai, and S. Gudasi, “Structure‐Based Insights Into Fatty Acid Modulation of Lipid‐Sensing Nuclear Receptors PPARδ/γ for Glycemic Regulation,” Aspects of Molecular Medicine 5 (2025): 100079, https://doi.org/10.1016/j.amolm.2025.100079.
P. A. Jadhav, A. B. Thomas, M. K. Pathan, S. Y. Chaudhari, R. D. Wavhale, and S. S. Chitlange, “Unlocking the Therapeutic Potential of Unexplored Phytocompounds as Hepatoprotective Agents Through Integration of Network Pharmacology and In‐Silico Analysis,” Scientific Reports 15, no. 1 (2025): 8425, https://doi.org/10.1038/s41598‐025‐92868‐y.
S. D. Ranade, S. G. Alegaon, U. Venkatasubramanian, et al., “Design, Synthesis, Molecular Dynamics Simulation, MM/GBSA Studies and Kinesin Spindle Protein Inhibitory Evaluation of some 4‐aminoquinoline Hybrids,” Computational Biology and Chemistry 105 (2023): 107881, https://doi.org/10.1016/j.compbiolchem.2023.107881.
S. Gharge, S. G. Alegaon, S. D. Ranade, R. S. Kavalapure, and B. R. P. Kumar, “Novel Rhodanine–Thiazole Hybrids as Potential Antidiabetic Agents: A Structure‐based Drug Design Approach,” RSC Medicinal Chemistry (2025): 927–944, https://doi.org/10.1039/D4MD00689E.
S. G. Alegaon, S. Gharge, S. Patil, et al., “Design, Synthesis and Molecular Dynamics Simulations of Thiazole‐Based Hydrazones Targeting MDA‐MB‐231 Breast Cancer Cells,” Bioorganic Chemistry 157 (2025): 108306, https://doi.org/10.1016/j.bioorg.2025.108306.
Z. Tang, C. Li, B. Kang, G. Gao, C. Li, and Z. Zhang, “GEPIA: A Web Server for Cancer and Normal Gene Expression Profiling and Interactive Analyses,” Nucleic Acids Research 45, no. W1 (2017): W98–W102, https://doi.org/10.1093/nar/gkx247.
J. T. Fekete and B. Gyorffy, “ROCplot.org: Validating Predictive Biomarkers of Chemotherapy/Hormonal Therapy/Anti‐HER2 Therapy Using Transcriptomic Data of 3,104 Breast Cancer Patients,” International Journal of Cancer 145, no. 11 (2019): 3140–3151, https://doi.org/10.1002/ijc.32369.
Colorectal Cancer—World Health Organization (WHO), https://www.who.int/colorectal‐cancer.
E. J. Kuipers, W. M. Grady, D. Lieberman, et al., “Colorectal cancer,” Nature Reviews Disease Primers 1, (2015): 15065, https://doi.org/10.1038/nrdp.2015.65.
M. S. Hossain, H. Karuniawati, A. A. Jairoun, et al., “Colorectal Cancer: A Review of Carcinogenesis, Global Epidemiology, Current Challenges, Risk Factors, Preventive and Treatment Strategies,” Cancers 14, no. 7 (2022): 1732, https://doi.org/10.3390/cancers14071732.
X. Yang, D. Wu, Y. Liu, et al., “Global Disease Burden Linked to Diet High in Red Meat and Colorectal Cancer From 1990 to 2019 and Its Prediction up to 2030,” Frontiers in Nutrition 11 (2024): 1366553, https://doi.org/10.3389/fnut.2024.1366553.
R. Hull, F. Z. Francies, M. Oyomno, and Z. Dlamini, “Colorectal cancer genetics, incidence and risk factors: in search for targeted therapies.” Cancer Management and Research (2020): 9869–9882, https://doi.org/10.2147/CMAR.S251223.
A. Malki, R. A. Elruz, I. Gupta, A. Allouch, S. Vranic, and A.‐E. Al Moustafa, “Molecular Mechanisms of Colon Cancer Progression and Metastasis: Recent Insights and Advancements,” International Journal of Molecular Sciences 22, no. 1 (2020): 130, https://doi.org/10.3390/ijms22010130.
F. De Palma, V. D'argenio, J. Pol, G. Kroemer, M. Maiuri, and F. Salvatore, “The Molecular Hallmarks of the Serrated Pathway in Colorectal Cancer,” Cancers 11, no. 7 (2019): 1017, https://doi.org/10.3390/cancers11071017.
R. Ahmad, J. Singh, A. Wunnava, O. Al‐Obeed, M. Abdulla, and S. Srivastava, “Emerging Trends in Colorectal Cancer: Dysregulated Signaling Pathways (Review),” International Journal of Molecular Medicine 47, no. 3 (2021): 14, https://doi.org/10.3892/ijmm.2021.4847.
A. Kumar, V. Gautam, A. Sandhu, K. Rawat, A. Sharma, and L. Saha, “Current and Emerging Therapeutic Approaches for Colorectal Cancer: A Comprehensive Review,” World Journal of Gastrointestinal Surgery 15, no. 4 (2023): 495–519, https://doi.org/10.4240/wjgs.v15.i4.495.
A. B. Benson, A. P. Venook, M. M. Al‐Hawary, et al., “Colon Cancer, Version 2.2021, NCCN Clinical Practice Guidelines in Oncology,” Journal of the National Comprehensive Cancer Network 19, no. 3 (2021): 329–359, https://doi.org/10.6004/jnccn.2021.0012.
H. Tanioka, M. Asano, R. Yoshida, et al., “Cetuximab Retreatment in Patients With Metastatic Colorectal Cancer Who Exhibited a Clinical Benefit in Response to Prior Cetuximab: A Retrospective Study,” Oncology Letters 16, no. 3 (2018): 3674–3680, https://doi.org/10.3892/ol.2018.9127.
G. Mauri, E. G. Pizzutilo, A. Amatu, et al., “Retreatment With Anti‐EGFR Monoclonal Antibodies in Metastatic Colorectal Cancer: Systematic Review of Different Strategies,” Cancer Treatment Reviews 73 (2019): 41–53, https://doi.org/10.1016/j.ctrv.2018.12.006.
H. Fujii, N. Matsuhashi, M. Kitahora, et al., “Bevacizumab in Combination With TAS‐102 Improves Clinical Outcomes in Patients With Refractory Metastatic Colorectal Cancer: A Retrospective Study,” The Oncologist 25, no. 3 (2020): e469–e476, https://doi.org/10.1634/theoncologist.2019‐0541.
Z. Yang, X. Deng, Z. Yang, et al., “Current Chemotherapy Strategies for Colorectal Cancer: Challenges and Future Directions,” Asian Journal of Medicine and Biomedicine no. 1 (2025): 59–86, https://doi.org/10.37231/ajmb.2025.9.1.811.
E. Grassilli and M. G. Cerrito, “Emerging Actionable Targets to Treat Therapy‐Resistant Colorectal Cancers.” Cancer Drug Resistance 2022, 5(1): 36, https://doi.org/10.20517/cdr.2021.96.
S. Kaur, P. Mayanglambam, D. Bajwan, and N. Thakur, “Chemotherapy and Its Adverse Effects‐A Systematic Review,” International Journal of Nursing Education and Research 10, no. 4 (2022): 399–402, https://doi.org/10.52711/2454‐2660.2022.00090.
C. Carr, J. Ng, and T. Wigmore, “The Side Effects of Chemotherapeutic Agents,” Current Anaesthesia & Critical Care 19, no. 2 (2008): 70–79, https://doi.org/10.1016/j.cacc.2008.01.004.
S. Gudasi, K. Patil, A. Chougla, and P. Shetti, “Stability‐Indicating HPTLC Method for Concurrent Estimation of Triacontane and Beta‐Sitosterol in Ailanthus Excelsa Roxb.: A DoE Approach,” Journal of Young Pharmacists 16, no. 2 (2024): 269–279, https://doi.org/10.5530/jyp.2024.16.35.
S. Gudasi and M. B. Patil, “Comprehensive Review on Anti‐Obesity Effects of Plant‐Derived Compounds: Evidence From 3T3‐L1 Adipocytes and High‐Fat Diet Models,” Aspects of Molecular Medicine 5 (2025): 100089, https://doi.org/10.1016/j.amolm.2025.100089.
S. Pote, P. Salve, S. Gudasi, and S. Gurav, “Unravelling the Anti‐inflammatory Potential of Mitragyna parvifolia: A Mechanistic and Data‐Driven Approach to Herbal Medicine,” Journal of Herbal Medicine 52 (2025): 101038, https://doi.org/10.1016/j.hermed.2025.101038.
K. Beauty, S. Talib, and E. Mohd, “Phytochemistry and Pharmacology of Helicteres isora Linn. (Marodphali): Ayurvedic Insights and Medicinal Overview,” International Journal of Ayurveda and Pharma Research (2024): 118–128, https://doi.org/10.47070/ijapr.v12i12.3457.
R. Dayal, A. Singh, R. P. Ojha, and K. P. Mishra, “Possible Therapeutic Potential of Helicteres isora (L.) and Its Mechanism of Action in Diseases,” Journal of Medicinal Plants Studies 3, no. 2 (2015): 95–100.
S. P. Mahire and S. N. Patel, “Extraction of Phytochemicals and Study of its Antimicrobial and Antioxidant Activity of Helicteres isora L.” Clinical Phytoscience 6 (2020): 40, https://doi.org/10.1186/s40816‐020‐00156‐1.
A. D. Srivastav, V. Singh, D. Singh, B. S. Giri, and D. Singh, “Analysis of Natural Wax From Nelumbo Nucifera Leaves by Using Polar and Non‐polar Organic Solvents,” Process Biochemistry 106 (2021): 96–102, https://doi.org/10.1016/j.procbio.2021.04.007.
P. Kagawad, P. Bhandurge, R. Singadi, S. Suryawanshi, and K. Gaikwad, “Phytochemical Screening of Diospyros paniculata Bark and In Vitro Cytotoxic Study on Human Breast Cancer Cell Line,” Journal of Natural Remedies 24 (2024): 601–610, https://doi.org/10.18311/jnr/2024/34642.
J. R. Shaikh and M. K. Patil, “Qualitative Tests for Preliminary Phytochemical Screening: An Overview,” International Journal of Chemical Studies 8, no. 2 (2020): 603–608, https://doi.org/10.22271/chemi.2020.v8.i2i.8834.
O. A. Aiyegoro and A. I. Okoh, “Preliminary Phytochemical Screening and in Vitro Antioxidant Activities of the Aqueous Extract of Helichrysum Longifolium DC,” BMC Complementary and Alternative Medicine 10 (2010): 1–8, https://doi.org/10.1186/1472‐6882‐10‐21.
S. George, S. V. Bhalerao, E. A. Lidstone, et al., “Cytotoxicity Screening of Bangladeshi Medicinal Plant Extracts on Pancreatic Cancer Cells,” BMC Complementary and Alternative Medicine 10, no. 1 (2010): 52, https://doi.org/10.1186/1472‐6882‐10‐52.
S. Gudasi, S. Gharge, R. Koli, and P. Kagawad, “Exploring In‐Silico, In‐Vitro Antioxidant, and Cytotoxic Potential of Valerian wallichii by On Cervical Epithelial Carcinoma (HeLa) Cell Lines,” Chemistry & Biodiversity 21, no. 3 (2024): e202302072, https://doi.org/10.1002/cbdv.202302072.
A. M. Bulbule, P. S. Mandroli, K. G. Bhat, and C. M. Bogar, “In Vitro Evaluation of Cytotoxicity of Emblica officinalis (Amla) on Cultured Human Primary Dental Pulp Fibroblasts,” Journal of the Indian Society of Pedodontics and Preventive Dentistry 37 (2019): 251–257.
S. Gharge, C. V. Balikai, and S. Gudasi, “Structure‐Based Insights Into Fatty Acid Modulation of Lipid‐Sensing Nuclear Receptors PPARδ/γ for Glycemic Regulation,” Aspects of Molecular Medicine 5 (2025): 100079, https://doi.org/10.1016/j.amolm.2025.100079.
P. A. Jadhav, A. B. Thomas, M. K. Pathan, S. Y. Chaudhari, R. D. Wavhale, and S. S. Chitlange, “Unlocking the Therapeutic Potential of Unexplored Phytocompounds as Hepatoprotective Agents Through Integration of Network Pharmacology and In‐Silico Analysis,” Scientific Reports 15, no. 1 (2025): 8425, https://doi.org/10.1038/s41598‐025‐92868‐y.
S. D. Ranade, S. G. Alegaon, U. Venkatasubramanian, et al., “Design, Synthesis, Molecular Dynamics Simulation, MM/GBSA Studies and Kinesin Spindle Protein Inhibitory Evaluation of some 4‐aminoquinoline Hybrids,” Computational Biology and Chemistry 105 (2023): 107881, https://doi.org/10.1016/j.compbiolchem.2023.107881.
S. Gharge, S. G. Alegaon, S. D. Ranade, R. S. Kavalapure, and B. R. P. Kumar, “Novel Rhodanine–Thiazole Hybrids as Potential Antidiabetic Agents: A Structure‐based Drug Design Approach,” RSC Medicinal Chemistry (2025): 927–944, https://doi.org/10.1039/D4MD00689E.
S. G. Alegaon, S. Gharge, S. Patil, et al., “Design, Synthesis and Molecular Dynamics Simulations of Thiazole‐Based Hydrazones Targeting MDA‐MB‐231 Breast Cancer Cells,” Bioorganic Chemistry 157 (2025): 108306, https://doi.org/10.1016/j.bioorg.2025.108306.
Z. Tang, C. Li, B. Kang, G. Gao, C. Li, and Z. Zhang, “GEPIA: A Web Server for Cancer and Normal Gene Expression Profiling and Interactive Analyses,” Nucleic Acids Research 45, no. W1 (2017): W98–W102, https://doi.org/10.1093/nar/gkx247.
J. T. Fekete and B. Gyorffy, “ROCplot.org: Validating Predictive Biomarkers of Chemotherapy/Hormonal Therapy/Anti‐HER2 Therapy Using Transcriptomic Data of 3,104 Breast Cancer Patients,” International Journal of Cancer 145, no. 11 (2019): 3140–3151, https://doi.org/10.1002/ijc.32369.
Contributed Indexing:
Keywords: Helicteres isora; MD simulation; Molecular docking; colorectal cancer; network pharmacology
Substance Nomenclature:
0 (Antineoplastic Agents, Phytogenic)
0 (Plant Extracts)
0 (Antioxidants)
0 (Plant Extracts)
0 (Antioxidants)
Entry Date(s):
Date Created: 20251217 Date Completed: 20260131 Latest Revision: 20260131
Update Code:
20260201
DOI:
10.1002/cbdv.202502675
PMID:
41406019
Database:
MEDLINE
Weitere Informationen
Helicteres isora L., a medicinal plant valued in traditional systems like Ayurveda and Chinese medicine, demonstrates significant therapeutic potential, particularly in colorectal cancer (CRC). This study evaluated its antioxidant and anticancer properties using 2,2-diphenyl-1-picrylhydrazyl and 3-(4, 5-dimethylthiazol-2-yl)-2, 5-diphenyl tetrazolium bromide assays, respectively. The methanolic fruit extract showed strong antioxidant capacity and moderate cytotoxicity against HCT-116 cells (half-maximal inhibitory concentration: 13.58 ± 1.12 µM). Systems biology approaches identified key oncogenic targets-ERBB2, epidermal growth factor receptor, MET, KRAS, TP53, and MAPK1-through network pharmacology and protein‒protein interaction analysis. Enrichment analysis linked its phytoconstituents with PI3K-Akt and MAPK pathways. Rosmarinic acid exhibited strong MAPK1 binding (‒8.754 kcal/mol), interacting with MET106, ASP109, and LYS52, with molecular dynamics simulations confirming stability. Survival analysis indicated that higher ERBB2 and MAPK1 expression correlated with improved outcomes, while receiver operating characteristic curves revealed moderate predictive value for chemotherapy response. These findings highlight H. isora as a promising source of anticancer agents, particularly targeting MAPK1, and support further exploration for CRC therapy.
(© 2025 Wiley‐VHCA AG, Zurich, Switzerland.)