In silico c-src inhibition by compounds from Piper betle Linn.
traditional claim revalidated
Journal name: World Journal of Pharmaceutical Research
Original article title: In silico inhibition of proto-oncogene tyrosine protein kinase src (c-src) by aristolactam a ii, 4-allyl resorcinol and stigmast-4-en-3, 6-dione for anticancer activity of piper betle linn. (piperaceae)
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Subtitle: traditional claim revalidated
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Paulomi Paul, Abhishek Chowdhury and Manabendra Dutta Choudhury
World Journal of Pharmaceutical Research:
(An ISO 9001:2015 Certified International Journal)
Full text available for: In silico inhibition of proto-oncogene tyrosine protein kinase src (c-src) by aristolactam a ii, 4-allyl resorcinol and stigmast-4-en-3, 6-dione for anticancer activity of piper betle linn. (piperaceae)
Source type: An International Peer Reviewed Journal for Pharmaceutical and Medical and Scientific Research
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Summary of article contents:
Introduction
The study presented explores the bioactive compounds found in the roots of Piper betle (betel leaf), focusing on their potential anticancer properties through an in silico approach. With increasing reliance on herbal medicine for primary health care in many regions, the need for novel therapeutic agents derived from plants is becoming increasingly evident. This research aims to validate the ethnomedicinal claims associated with Piper betle by investigating specific phytochemicals, namely Aristolactam A II, 4-allyl resorcinol, and Stigmast-4-en-3, 6-dione. The study employs molecular docking to predict the binding affinity of these compounds to key targets involved in cancer progression.
Molecular Mechanism of Action
The analysis identifies proto-oncogene tyrosine protein kinase Src (c-Src) and cyclin-dependent kinase 2 (CDK2) as pivotal targets for the anticancer effects of the compounds derived from Piper betle. Using computational tools, the study performed virtual docking simulations that revealed significant binding affinities, with Aristolactam A II exhibiting scores of -17.88 Kcal/mol for c-Src and -16.96 Kcal/mol for CDK2. Comparisons with known inhibitors such as Bosutinib and Staurosporine demonstrated similar binding patterns, reinforcing the potential of Aristolactam A II as a promising anticancer agent.
Drug-Likeness and Toxicity Assessment
Moreover, the study incorporates ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling to evaluate the pharmacokinetic properties of the compounds. Aristolactam A II was found to display favorable drug-likeness attributes, being non-toxic and highly soluble, contrasting with the known inhibitors, which exhibited higher toxicity and adverse effects. Such findings highlight the therapeutic potential of Aristolactam A II, marking it as a safer alternative for cancer treatment compared to established drugs.
The Role of Piper betle in Traditional Medicine
Historically, Piper betle has been used in various medicinal practices, particularly in Ayurveda and Chinese folk medicine, where it is celebrated for its antioxidative, anti-inflammatory, and anticancer properties. Research has shown that while the leaves have been extensively studied, the roots have received less attention. This investigation seeks to fill that gap, providing insights into the beneficial phytochemicals located within the roots and their roles in combating diseases, particularly cancer.
Conclusion
In conclusion, the research validates the ethnomedicinal claims surrounding Piper betle by demonstrating the anticancer properties of its root-derived compounds through computational methods. The molecular docking studies successfully identified critical targets and showed that Aristolactam A II has promising potential as a safer, effective anticancer agent compared to traditional inhibitors. This study not only emphasizes the value of computational tools in drug discovery but also reaffirms the importance of herbal medicines in modern therapeutic approaches, warranting further exploration into Piper betle's biochemical treasures.
FAQ section (important questions/answers):
What is the focus of the study on Piper betle?
The study investigates the anticancer activity of compounds from Piper betle roots, specifically Aristolactam A II, 4-allyl resorcinol, and Stigmast-4-en-3, 6-dione, focusing on their molecular mechanism and target prediction against cancer targets.
What computational tools were used in the research?
The researchers employed various computational tools including SwissTargetPrediction for target scanning and Biosolveit LeadIT for molecular docking to predict the bioactivity and binding affinities of the compounds.
Which targets were identified for the compounds studied?
The study identified proto-oncogene tyrosine protein kinase Src (c-Src) and cyclin-dependent kinases (CDK2) as the top-ranked targets for anticancer activity based on molecular docking results.
How effective were the compounds compared to known inhibitors?
Molecular docking results showed that Aristolactam A II had good binding scores, comparable to known inhibitors like Bosutinib and Staurosporine, indicating potential effectiveness in targeting c-Src and CDK2.
What were the toxicity findings related to the compounds?
The toxicity study indicated that Aristolactam A II was non-toxic, unlike the known inhibitors Bosutinib and Staurosporine, which showed significant side effects and toxicity.
What conclusion can be drawn from the study's findings?
The findings suggest that Aristolactam A II from Piper betle supports its traditional use as an anticancer medicinal plant, with potential effectiveness due to its non-toxic nature and target binding capabilities.
Glossary definitions and references:
Scientific and Ayurvedic Glossary list for “In silico c-src inhibition by compounds from Piper betle Linn.”. This list explains important keywords that occur in this article and links it to the glossary for a better understanding of that concept in the context of Ayurveda and other topics.
1) Drug:
A drug refers to a chemical substance used for the diagnosis, treatment, or prevention of disease. In the context of this study, the focus is on bioactive compounds derived from plants, specifically from Piper betle, evaluated for their potential anti-cancer properties as novel drug candidates.
2) Cancer:
Cancer represents a group of diseases characterized by uncontrolled cell growth and proliferation. The study explores the anticancer activity of phytochemicals isolated from Piper betle, targeting specific proteins like c-Src and CDK2, which play significant roles in cancer progression and treatment.
3) Study (Studying):
The term study denotes a systematic investigation designed to analyze specific phenomena or test hypotheses. This particular study investigates the molecular interactions and potential therapeutic effects of compounds from Piper betle, contributing valuable data for natural products in cancer research.
4) Medicine:
Medicine encompasses the science of diagnosing, treating, and preventing illness. The research emphasizes traditional practices and seeks to validate the ethnomedicinal claims of Piper betle as a form of natural medicine with potential anticancer efficacy.
5) Activity:
Activity refers to the biological effects or actions of compounds in a given context. In this work, it specifically pertains to the anticancer activity of certain compounds from Piper betle, evaluated through molecular docking and other in silico methods.
6) Toxicity:
Toxicity signifies the degree to which a substance can harm living organisms. The study assesses the toxicity profiles of the compounds being tested, emphasizing that Aristolactam A II exhibits low toxicity compared to established inhibitors like Bosutinib.
7) Similarity:
Similarity involves comparing the structural or functional aspects of different compounds. In the research, the binding patterns of the tested compounds are compared against known inhibitors (like Bosutinib and Staurosporine) to evaluate their potential efficacy in targeting c-Src and CDK2.
8) Disease:
Disease represents any harmful deviation from the normal structure or function of an organism. The study focuses on cancer as a significant disease, exploring how certain phytochemicals can offer therapeutic strategies against its progression.
9) Samhita:
Samhita refers to ancient texts in Indian medicine, particularly those relating to Ayurveda. The study references works like Charaka Samhita, indicating the historical context of using Piper betle for medicinal purposes in traditional healing systems.
10) Indian:
Indian pertains to the geographical and cultural identity of India. The study highlights the significance of Piper betle within Indian traditional medicine, emphasizing its historical use and modern validation of anti-cancer properties.
11) India:
India is the country of origin for Piper betle, a plant used extensively in its traditional medicine. The study aims to corroborate its ethnomedicinal claims through scientific research, aligning with India's rich heritage of herbal medicine.
12) Water:
Water is a fundamental solvent in biological systems and often used in protocols for extracting compounds from plants. The study mentions the removal of water molecules during the computational modeling to ensure accurate molecular docking results.
13) Pose:
Pose refers to the specific orientation and arrangement of a molecule when it binds to a target protein. The study examines the poses generated during molecular docking simulations against c-Src and CDK2, which inform binding interactions.
14) Sushruta-samhita (Susruta-samhita):
Sushruta Samhita is another significant Ayurvedic text attributed to Sushruta, an ancient Indian physician. The study references such classical texts to underline the traditional use of Piper betle and its roots in Indian medicinal practices.
15) Pharmacological:
Pharmacological relates to the study of drug action and its effects on biological systems. The research investigates the pharmacological properties of Piper betle compounds, contributing to understanding their mechanisms in relation to targeted cancer therapies.
16) Phytochemical:
Phytochemical denotes chemical compounds derived from plants with potential health benefits. The study focuses on phytochemicals isolated from Piper betle and their activity against cancer, reinforcing their importance in developing natural therapeutics.
17) Pharmacology:
Pharmacology is the branch of medicine that deals with the study of drug action. This study contributes to pharmacology by exploring how Piper betle-derived compounds interact with biological targets involved in cancer progression.
18) Surrounding:
Surrounding may refer to the environment or context in which biological interactions occur. In the computational docking context, it emphasizes the need to account for factors around the target protein during modeling for accurate predictions.
19) Discussion:
Discussion entails the critical examination and interpretation of research findings. The study concludes with a discussion that connects the experimental results to the ethnomedical claims and potential biochemical pathways involved in the anticancer activity of Piper betle compounds.
20) Betel nut:
Betel nut, derived from the areca palm, is often consumed in various cultures. While the study focuses on Piper betle leaves, it addresses the significance of betel nut in traditional practices and its contrived effects in conjunction with Piper betle.
21) Ayurveda (Ayus-veda):
Ayurveda is an ancient system of medicine that originated in India, focusing on natural healing. The research reiterates the historical applications of Piper betle in Ayurveda, aligning traditional knowledge with modern scientific validation of its health benefits.
22) Kashyapa (Kasyapa, Kashya-pa, Kashyapanamdana):
Kashyapa likely refers to a sage associated with ancient medical texts. The mention of Kashyapa reflects the deep roots of herbal medicine in Indian tradition, reinforcing the historical significance of plants like Piper betle.
23) Chandra:
Chandra may refer to a contributor in the referenced literature or research context. In reference to verifying historical claims about medicinal plants, it emphasizes the collaborative aspect of traditional and modern research in herbal medicine.
24) Species:
Species denotes distinct biological classifications, which is critical in botany and pharmacology. The study focuses on the Piper betle species, investigating its unique compounds and their pharmacological effects against cancer.
25) Surface:
Surface likely refers to the molecular or chemical interface involved in drug interactions. The study may discuss surface features during molecular docking to elucidate how compounds bind to target proteins for effective therapeutic outcomes.
26) Kumari:
Kumari may refer to an author or contributor associated with historical or current research related to medicinal plants. This highlights collaborative efforts in research aimed at validating traditional plant usage in modern science.
27) Medium:
Medium often refers to the environment in which reactions or extractions occur. In pharmacological studies, it is crucial to understand the medium used for interactions to optimize the conditions for compound extraction and activity.
28) Mathura (Mathur):
Mathur may indicate a researcher or author whose contributions are referenced in the context of herbal medicine. This reflects the collective effort and ongoing dialogue within scientific and traditional realms in exploring medicinal plants.
29) Mishra (Misra):
Misra likely refers to a contributor in the literature that supports the traditional claims of medicinal properties. This highlights how various authors contribute to the basis of herbal research and its applications in modern medicine.
30) Kumar:
Kumar may denote an author associated with the referenced works on herbal medicines. This highlights the interconnectedness of research, literature, and traditional knowledge in studying and validating the efficacy of medicinal plants.
31) Annal:
Annal typically refers to yearbooks or chronicles documenting scholarly work. In this context, it emphasizes the need to preserve and chronicle traditional practices and emerging research findings relevant to the medicinal efficacy of plants.
Other Science Concepts:
Discover the significance of concepts within the article: ‘In silico c-src inhibition by compounds from Piper betle Linn.’. Further sources in the context of Science might help you critically compare this page with similair documents:
Medicinal plant, Phytochemical, Piper betle, Immunomodulatory activities, Anti-inflammatory activities, Molecular docking, ADMET properties, Molecular weight, Toxicity study, Cancer prevention, Plant-based medicine, Chemical compound, High-Throughput Screening, Drug discovery process, Virtual screening, Molecular dynamics simulation, Ethnomedicinal claim.