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  Authors

Elma Khan

  Keywords

Phytochemicals, inhibitor, lowest binding energy, binding affinity

  Abstract


The investigation of natural compounds derived from medicinal plants for their anti-cancer potential has emerged as a promising strategy in modern drug discovery. Among these natural sources, Asparagus racemosa and Trifolium pratense have garnered attention due to their rich phytochemical composition and traditional medicinal uses. This abstract aims to provide an overview of the in silico studies conducted on the phytochemicals of Asparagus racemosa and Trifolium pratense, specifically focusing on their anti-cancer potential. Asparagus racemosa, commonly known as Shatavari, is a medicinal plant native to India and Sri Lanka. It has been traditionally used in Ayurvedic medicine for various health conditions, including cancer. Phytochemical analysis of Asparagus racemosa has revealed the presence of bioactive compounds such as saponins, flavonoids, and steroidal compounds, which have demonstrated cytotoxic effects against cancer cells in preclinical studies. However, the precise mechanisms underlying the anti-cancer activity of these phytochemicals remain to be fully elucidated. Similarly, Trifolium pratense, or red clover, has been recognized for its medicinal properties and therapeutic potential in various ailments, including cancer. Phytochemicals isolated from Trifolium pratense, including isoflavones, flavonoids, and phenolic compounds, have exhibited anti-cancer effects through multiple mechanisms, such as antioxidant, anti-inflammatory, and anti-proliferative activities. Several in silico studies have been conducted to explore the anti-cancer potential of phytochemicals from Asparagus racemosa and Trifolium pratense. These studies have employed molecular docking to predict the binding affinity of phytochemicals to key proteins involved in cancer pathways, such as kinases, transcription factors, and enzymes. Molecular dynamics simulations have further elucidated the dynamic behavior of protein-ligand complexes, providing insights into the stability and flexibility of binding interactions. Overall, in silico studies of phytochemicals from Asparagus racemosa and Trifolium pratense represent a valuable approach for accelerating the discovery of anti-cancer therapies from natural sources. By combining computational techniques with experimental validation and interdisciplinary collaborations, researchers can unlock the full therapeutic potential of phytochemicals, offering new avenues for cancer treatment and improving patient outcomes. Continued research efforts are warranted to validate the findings of in silico studies and translate them into clinical practice, ultimately benefiting cancer patients worldwide. In the current study, the phytochemicals of Asparagus racemosa and Trifolium pratense with Anti-Cancer potential were studied. Utilizing PubChem and IMPPAT database, the 3D-SDF structures of Asparagus Racemosa and Trifolium Pratense phytochemicals were discovered. The PyMOL software was utilized to convert the ligand file format's 3D structure from SDF to PDB file format. Using SwissADME an excel sheet was created with the physicochemical properties of both Asparagus Racemosa and Trifolium Pratense phytochemicals. The physico-chemical properties considered are molecular weight, H-bond donor, H-bond acceptor, Clog P, Number of rotatable bond, TPSA. (Lipinski's Rule Analysis). Using SwissADME an excel sheet was created with the pharmacokinetics properties of both Asparagus Racemosa and Trifolium Pratense phytochemicals. The GI absorption, BBB permeant, P-gp substrate, CYP1A2 inhibitor, CYP2C19 inhibitor, CYP2C9 inhibitor, CYP2D6 inhibitor, CYP3A4 inhibitor, LOG Kp. The Hypotoxicity, neurotoxicity, nephrotoxicity, respiratory toxicity, cardiotoxicity, carcinogenicity, immunotoxicity, mutagenicity, cytotoxicity, BBB barrier, eco toxicity, clinical toxicity, nutritional toxicity were analysed using ProTox Tool ( ( ProTox-3.0 - Prediction of TOXicity of chemicals (charite.de) ). Molecular docking of phytochemicals of Asparagus Racemosa and Trifolium Pratense was done against 5ILS protein retrieved from RCSB. ( RCSB PDB: Homepage ) . The lowest binding energies were analysed as there is a clear correlation between the proteins low binding energies and their high affinity for their substrates. The protein-ligand interaction was seen through PyMol tool ( PyMOL | pymol.org ) . The phytochemicals with the lowest binding energies can be excellent candidates for Anti-Cancer medicine development.

  IJCRT's Publication Details

  Unique Identification Number - IJCRT24A5639

  Paper ID - 262621

  Author type - Indian Author

  Page Number(s) - o417-o423

  Pubished in - Volume 12 | Issue 5 | May 2024

  DOI (Digital Object Identifier) -   

  No Of Downloads - 7

  Author Country - India, 226008, Lucknow, Lucknow, 226008, Life Sciences All

  Publisher Name - IJPUBLICATION | www.ijcrt.org | ISSN : 2320-2882

  E-ISSN Number - 2320-2882

  Published Paper PDF : - http://www.ijcrt.org/papers/IJCRT24A5639

  Published Paper URL: : - http://ijcrt.org/viewfull.php?&p_id=IJCRT24A5639

  Published Paper PDF Downlaod: - download.php?file=IJCRT24A5639

  Cite this article

Elma Khan,   "In-Silico Study Of Phytochemicals Of Asparagus Racemosa And Trifolium Pratense For Anti-Cancer Potential.", International Journal of Creative Research Thoughts (IJCRT), ISSN:2320-2882, Volume.12, Issue 5, pp.o417-o423, May 2024, Available at :http://www.ijcrt.org/papers/IJCRT24A5639.pdf

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