In-silico studies on evaluating the liver-protective effectiveness of a polyherbal formulation in preventing hepatocellular carcinoma progression

doi:10.1007/s40203-024-00285-2

. 2024 Nov 19;12(2):109.

doi: 10.1007/s40203-024-00285-2. eCollection 2024.

In-silico studies on evaluating the liver-protective effectiveness of a polyherbal formulation in preventing hepatocellular carcinoma progression

Haritha Kalath¹, Riya Vishwakarma¹, Bhavya Banjan¹, Krishnapriya Ramakrishnan¹, Abel John Koshy¹, Rajesh Raju¹, Niyas Rehman¹, Amjesh Revikumar^{1

2}

Affiliations

¹ Centre for Integrative Omics Data Science (CIODS), Yenepoya (Deemed to be University), Mangalore, 575018 Karnataka India.
² Kerala Genome Data Centre, Kerala Development and Innovation Strategic Council, Vazhuthacaud, Thiruvananthapuram, 695014 Kerala India.

PMID: 39569037
PMCID: PMC11574239 (available on 2025-11-19)
DOI: 10.1007/s40203-024-00285-2

In-silico studies on evaluating the liver-protective effectiveness of a polyherbal formulation in preventing hepatocellular carcinoma progression

Haritha Kalath et al. In Silico Pharmacol. 2024.

. 2024 Nov 19;12(2):109.

doi: 10.1007/s40203-024-00285-2. eCollection 2024.

Authors

Haritha Kalath¹, Riya Vishwakarma¹, Bhavya Banjan¹, Krishnapriya Ramakrishnan¹, Abel John Koshy¹, Rajesh Raju¹, Niyas Rehman¹, Amjesh Revikumar^{1

2}

Affiliations

¹ Centre for Integrative Omics Data Science (CIODS), Yenepoya (Deemed to be University), Mangalore, 575018 Karnataka India.
² Kerala Genome Data Centre, Kerala Development and Innovation Strategic Council, Vazhuthacaud, Thiruvananthapuram, 695014 Kerala India.

PMID: 39569037
PMCID: PMC11574239 (available on 2025-11-19)
DOI: 10.1007/s40203-024-00285-2

Abstract

Liv-52, an herbal formulation consisting of seven distinct plants and Mandur Bhasma, is recognized for its hepatoprotective, anti-inflammatory, and antioxidant properties. To investigate the pharmacological potential of each phytochemical from these plants, we conducted ADMET analysis, molecular docking, and molecular dynamic simulations to identify potent molecules capable of inhibiting the interaction between Alpha-fetoprotein (AFP) and Cysteine aspartyl protease 3 (Caspase-3/CASP3). In our study, we have used molecular docking of all the compounds against AFP and filtered them on the basis of ADME properties. Among the compounds analyzed, (-) Syringaresinol from Solanum nigrum, exhibited good binding interactions with AFP, the highest binding free energy, and maintained stability throughout the simulation along with favorable drug likeness properties based on ADME and Toxicity analysis. These findings have strongly indicated that (-) Syringaresinol is a potential inhibitor of AFP, providing a promising therapeutic avenue for hepatocellular carcinoma (HCC) treatment by inhibiting the interaction between AFP and CASP3, thereby reinstating normal CASP3 activity. Further in vitro studies are imperative to validate the therapeutic efficacy of (-) Syringaresinol as an AFP inhibitor, potentially impeding the progression of HCC.

Supplementary information: The online version contains supplementary material available at 10.1007/s40203-024-00285-2.

Keywords: (-) Syringaresinol; Alpha-fetoprotein; Hepatocellular carcinoma; Liv-52; Toxicity.

© The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

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Conflict of interest statement

Competing interestsThe authors declare no competing interests.

References

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[1] Abou-Alfa GK, Meyer T, Cheng AL, El-Khoueiry AB, Rimassa L, Ryoo BY, Cicin I, Merle P, Chen Y, Park JW, Blanc JF, Bolondi L, Klumpen HJ, Chan SL, Zagonel V, Pressiani T, Ryu MH, Venook AP, Hessel C, Borgman-Hagey AE, Schwab G, Kelley RK (2018) Cabozantinib in patients with advanced and progressing hepatocellular carcinoma. N Engl J Med 379(1):54–63 - PMC - PubMed

[2] Abou-Alfa GK, Meyer T, Cheng AL, El-Khoueiry AB, Rimassa L, Ryoo BY, Cicin I, Merle P, Chen Y, Park JW, Blanc JF, Bolondi L, Klumpen HJ, Chan SL, Zagonel V, Pressiani T, Ryu MH, Venook AP, Hessel C, Borgman-Hagey AE, Schwab G, Kelley RK (2018) Cabozantinib in patients with advanced and progressing hepatocellular carcinoma. N Engl J Med 379(1):54–63 - PMC - PubMed

[3] Abraham MJ, Murtola T, Schulz R, Páll S, Smith JC, Hess B, Lindahl E (2015) GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX. 1–2:19–25

[4] Abraham MJ, Murtola T, Schulz R, Páll S, Smith JC, Hess B, Lindahl E (2015) GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX. 1–2:19–25

[5] Aghel N, Rashidi I, Mombeini A (2022) Hepatoprotective activity of Capparis spinosa Root Bark against CCl4 Induced hepatic damage in mice. 6(4):e128345

[6] Aghel N, Rashidi I, Mombeini A (2022) Hepatoprotective activity of Capparis spinosa Root Bark against CCl4 Induced hepatic damage in mice. 6(4):e128345

[7] Alharbi KS, Almalki WH, Makeen HA, Albratty M, Meraya AM, Nagraik R, Sharma A, Kumar D, Chellappan DK, Singh SK, Dua K, Gupta G (2022) Role of medicinal plant-derived nutraceuticals as a potential _target for the treatment of breast cancer. J Food Biochem 46(12):e14387 - PubMed

[8] Alharbi KS, Almalki WH, Makeen HA, Albratty M, Meraya AM, Nagraik R, Sharma A, Kumar D, Chellappan DK, Singh SK, Dua K, Gupta G (2022) Role of medicinal plant-derived nutraceuticals as a potential _target for the treatment of breast cancer. J Food Biochem 46(12):e14387 - PubMed

[9] Arrieta O, Cacho B, Morales-Espinosa D, Ruelas-Villavicencio A, Flores-Estrada D, Hernandez-Pedro N (2007) The progressive elevation of alpha fetoprotein for the diagnosis of hepatocellular carcinoma in patients with liver cirrhosis. BMC Cancer 7:28 - PMC - PubMed

[10] Arrieta O, Cacho B, Morales-Espinosa D, Ruelas-Villavicencio A, Flores-Estrada D, Hernandez-Pedro N (2007) The progressive elevation of alpha fetoprotein for the diagnosis of hepatocellular carcinoma in patients with liver cirrhosis. BMC Cancer 7:28 - PMC - PubMed

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In-silico studies on evaluating the liver-protective effectiveness of a polyherbal formulation in preventing hepatocellular carcinoma progression

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In-silico studies on evaluating the liver-protective effectiveness of a polyherbal formulation in preventing hepatocellular carcinoma progression

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