Gemini Patel,
Neeraj Wadhwa,
- Research Scholar Jaypee Institute of Information Technology, Department of Biotechnology, A-10, Sector 62, Noida. UP, and (2) ICAR-IVRI, Izatnagar, Bareilly, UP Uttar Pradesh India
- Professor Jaypee Institute of Information Technology, Department of Biotechnology, A-10, Sector 62, Noida. UP, and (2) ICAR-IVRI, Izatnagar, Bareilly, UP Uttar Pradesh India
Abstract
The aim of the current study was to determine the Insilco toxicity of the phytocompound present in the leaves of Pongamia pinnata. The leaves of Pongamia pinnata have long been used in traditional medicine for their therapeutic properties. Nowadays, herbal toxicity is a common problem caused by incorrect dosage. The FDA reviews the safety and effectiveness of herbal products only in response to patient or health care provider complaints—problems with them, such as side effects, interactions, and allergies. ProTox-II is a web server that uses computational methods to predict the toxicity of small molecules. It is a virtual laboratory that uses factors such as most common features, molecular similarity, and fragment propensities to predict a variety of toxicity endpoints including immunotoxicity, carcinogenicity, mutagenicity, acute toxicity, hepatotoxicity, cytotoxicity, adverse signaling pathways (Tox21) and toxicity targets. The server receives a two-dimensional chemical structure as input and returns likely toxicity profiles for the compound. Based on the bioactive compounds we wish to investigate further; We selected bioactive compounds from Pongamia pinnata leaves from several published studies. The bioactive compounds rutin, methyl hexadecenoate, isoquercitrin, pongagallon B, pongagallon A, bis(2-methylheptyl) phthalate, vitexin, vecinin-2, 2H-1-benzopyran-6-ol, 3,4-dihydro-2, 8-dimethyl -2-[4,8,12-trimethyltridecyl], 12ahydroxy-alpha-toxicarol were selected for in-silico toxicity study. According to our knowledge, among the ten bioactive hexadecanoic acid methyl esters 2H-1-benzopyran-6-ol,3,4-dihydro-2,8-dimethyl-2-[4,8,12-trimethyltridecyl] of all toxicity classes are inactive. Based on the prediction of oral LD50 dose value of ten phytocompounds, only 12 α-hydroxy-toxiccarol are toxic. However, other researchers found numerous positive effects in vitro.
Keywords: Insilco toxicity; ProTox-II webserver; Pongamia pinnata bioactive compound; Herbal medicine.
[This article belongs to Research & Reviews : Journal of Crop science and Technology(rrjocst)]
References
- All natural. Nature Chemical Biology. 2007 Jul;3(7):351. doi: 10.1038/nchembio0707-351.
- Zhang X, Chen F, Wang M. Bioactive Substances of Animal Origin. In: Cheung PCK, Mehta BM, editors. Handbook of Food Chemistry, Berlin: Springer-Verlag; 2015, p. 1-21. doi: 10.1007/978-3-642-41609-5_14-1.
- Atanasov AG, Zotchev SB, Dirsch VM, Supuran CT. Natural products in drug discovery: Advances and opportunities. Nature Reviews Drug Discovery. 2021; 20(03):200-216. DOI:10.1038/s41573-020-00114-z
- Orhan IE. Pharmacognosy: Science of natural products in drug discovery. Bioimpacts. 2014; 4(3): 109–110. doi: 10.15171/bi.2014.001.
- Sun H, Xiao D, Liu W, Li X, Lin Z, Li Y, Ding Y. Well-known polypeptide of deer antler velvet with key actives: modern pharmacological advances. Naunyn-Schmiedeberg’s Archives of Pharmacology. 2024; 397(1):1-17. 10.1007/s00210-023-02642-y.
- Li N, Zhang M, Drummen GPC, Zhao Y, Tan YF, Luo S, Qu XB. Sika deer antler collagen type I-accelerated osteogenesis in bone marrow mesenchymal stem cells via the Smad pathway. Evidence-Based Complementary and Alternative Medicine. 2016; (2016) 2109204 (13). https://doi.org/10.1155/2016/2109204
- Sigwart JD, Blasiak R, Jaspars M, Jouffray JB, Tasdemir D. Unlocking the potential of marine biodiscovery. Natural Product Reports. 2021; 38(07):1235-1242. https://doi.org/10.1039/d0np00067a
- Haque N, Parveen S, Tang T, Wei J, Huang Z. Marine natural products in clinical use. Marine Drugs. 2022; 20(8):528. doi: 10.3390/md20080528.
- Ghumare P, Jirekar DB, Farooqui M, Naikwade SD. A review of Pongamia pinnata–an important medicinal plant. Current Research in Pharmaceutical Sciences. 2014; 04 (02): 44-47.
- Kumari R, Kotecha M. A review on the Standardization of herbal medicines. International Journal of Pharma Sciences and Research. 2016; 7(02):97-106.
- Ekor M. The growing use of herbal medicines: issues relating to adverse reactions and challenges in monitoring safety. Frontiers in Pharmacology. 2014; 4:177. doi: 10.3389/fphar.2013.00177.
- McKinney JD, Richard A, Waller C, Newman MC, Gerberick F. Practice of Structure-Activity Relationships (SAR) in Toxicology. Toxicological Sciences. 2000; 56(01):8–17. doi: 10.1093/toxsci/56.1.82.
- Martin, T., P. Harten, AND D. Young. TEST (Toxicity Estimation Software Tool) Ver 4.1. U.S. Environmental Protection Agency, Washington, DC, EPA/600/C-12/006, 2012.
- Banerjee P, Eckert AO, Schrey AK, Preissner R. ProTox-II: a webserver for the prediction of toxicity of chemicals. Nucleic acids research. 2018; 46(W1): W257-W263. doi: 10.1093/nar/gky318.
- Wang J, Li Y. Phytocompounds: A Promising Source of Antimicrobial Agents. In: Antimicrobial Resistance and Infection Control. 2022, pp. 1–21.
- Chugh A, Sehgal I, Khurana N, Verma K, Rolta R, Vats P, Salaria D et al. Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2. 3 Biotech. 2023; 13(01):36. doi: 10.1007/s13205-022-03450-6.
- Drwal MN, Banerjee P, Dunkel M, Wettig MR, Preissner R. ProTox: A web server for the in-silico prediction of rodent oral toxicity. Nucleic Acids Res. 2014; 42: W53–W58. doi; 1093/nar/gku401.
- Gangurde M, and Nehete JY. A review on Pongamia Pinnata (L.) Pierre: A great versatile fabales plant.IJCRT. 2021; 9(5)i479-i483.
- Le VN, Thang PD, Sy VV, Hoang NH, Huong PT. Antimicrobial activity and chemical investigation of Pongamia pinnata L. Leaf. J Pharmacognosy Phytochemistry. 2022; 11(04):030–032.
- Rameshthangam P, Ramasamy P. Antiviral activity of bis (2-methylheptyl) phthalate isolated from Pongamia pinnata leaves against White Spot Syndrome Virus of Penaeus monodon Fabricius. Virus Res. 2007; 126(1-2):038–044. doi.: 10.1016/j.virusres.2007.01.014.
- Pulipati S, Babu PS, Lakshmi DN, Navyasri N, Harshini Y, Vyshnavi J, Prasanth M. A phyto pharmacological review on a versatile medicinal plant: Pongamia pinnata (L.) Pierre. J Pharmacognosy Phytochemistry. 2018; 7(4):459–463.
- Tolosa J, Barba FJ, Pallarés N, Ferrer E. Mycotoxin identification and in-silico toxicity assessment prediction in Atlantic Salmon. Marine Drugs. 2020; 18(12):629. doi: 10.3390/md18120629
- Haertel B, Preissner R. Computational prediction of immune cell cytotoxicity. Food Chem Toxicol. 2017; 107:150–166. doi: 10.1016/j.fct.2017.05.041
- Uesawa Y. Efficiency of pharmaceutical toxicity prediction in computational toxicology. Toxicol Res. 2024; 40(1):1-9. doi: 10.1007/s43188-023-00215-y.
- Rajawat NK, Verma R, Soni I. Median lethal dose (LD50) estimation of β-cyfluthrin in male and female Swiss albino mice. Int J Sci Res Publ. 2015; 5(8):1–4. doi: 10.1111/bcpt.12622.
- Mostert V, Heimann KG, Doughty K. Examination of Acute and Repeated-Dose Toxicity. Regulatory Toxicology. 2020; 1-9. doi: 10.4103/ayu.AYU_18_18
- Saganuwan SA. Comparative therapeutic index, lethal time and safety margin of various toxicants and snake antivenoms using newly derived and old formulas. BMC Res Notes. 2020; 13(1):292. doi: 10.1186/s13104-020-05134-x.
- Habet S. Narrow Therapeutic Index drugs: clinical pharmacology perspective. J Pharm Pharmacol. 2021; 73(10):1285–1291. doi: 10.1093/jpp/rgab102
- Jacobs T, De Ridder F, Rusch S, Van Peer A, Molenberghs G, Bijnens L. Including information on the therapeutic window in bioequivalence acceptance. Pharm Res. 2008; 25:2628–2638. DOI:10.1007/s11095-008-9680-6
- Tyson RJ, Park CC, Powell JR, Weiner D, Watkins PB, Gonzalez D. Precision dosing priority criteria: drug, disease, and patient population variables. Front Pharmacol. 2020; 11:511542. doi: 10.3389/fphar.2020.00420
- Grandjean P. Paracelsus Revisited: The Dose Concept in a Complex World. Basic & Clinical Pharmacology & Toxicology. 2016; 119:126–132. doi: 10.1111/bcpt.12622
- Suvorov A. The Dose Disrupts the Pathway: Application of Paracelsus Principle to Mechanistic Toxicology. Available at SSRN 4635097. doi: 2139/ssrn.4635097
Research & Reviews : Journal of Crop science and Technology
Volume | 13 |
Issue | 01 |
Received | May 28, 2024 |
Accepted | June 28, 2024 |
Published | July 8, 2024 |