Artificial Intelligence and Machine Learning approach based in-silico ADME-Tox and Pharmacokinetic Profile of α-Linolenic acid from Catharanthus roseus (L.) G. Don.

  • S. Ramya PG Department of Zoology, Yadava College (Men), Thiruppalai – 625014, Madurai, TN, India
  • C. Soorya Department of Botany, Government Arts College, Melur – 625106, Madurai District, TN, India
  • G. Grace Lydial Pushpalatha PG Department of Botany, Sri Meenakshi Government Arts College, Madurai – 625002, TN, India
  • Devaraj Aruna Rajendra Herbal Research Centre, NRMC, Periyakulam Theni District, TamilNadu, India
  • T. Loganathan Department of Plant Biology & Plant Biotechnology, LN Government College (A), Ponneri, TN, India
  • S. Balamurugan Department of Mathematics, Government Arts College, Melur – 625106, TamilNadu, India
  • GC. Abraham PG Department of Botany, The American College, Madurai – 625002, TamilNadu, India
  • T. Ponrathy Department of Botany, Kamaraj College, Thoothukudi – 628 003, TamilNadu, India
  • C Kandeepan PG&Research Department of Zoology, APCAC, Palani – 624601, Dindigul District, TN, India
  • R. Jayakumararaj Department of Botany, Government Arts College, Melur – 625106, Madurai District, TN, India

Abstract

Current craze and concomitant rise of Artificial Intelligence and Machine Learning (AI&ML) in the post-COVID-era holds significant contribution to Drug Design and Development. Along with IoT, AI&ML has reduced human interface and improved the Quality of Life though Quality-Health-Care products. AI&ML approaches driven Rational Drug Design along with customised molecular modelling techniques such as in-silico simulation, pharmacophore modelling, molecular dynamics, virtual screening, and molecular docking aims to elucidate unforeseen bioactivity of natural products confined to limited timeframe with at-most perfection. Besides, it also defines the molecular determinants that partake in the interface with in the drug and the target to design more proficient drug leads. α-Linolenic acid (ALA), a carboxylic acid with 18 carbons and three cis double bonds, is an essential fatty acid required for normal human health and can be acquired through regular dietary supplementation of food. During the metabolic process, ALA is bio-transformed into EPA and DHA. ALA decreases the risk of heart disease by maintaining normal heart rhythm and pumping. Studies suggest that ALA is associated with reduced risk of fatal ischemic heart disease further higher intake may reduce the risk of sudden death among prevalent myocardial infarction patients consistent with induced antiarrhythmic effect. It reduces blood clots, besides, cardiovascular-protective, anti-cancer, neuro-protective, anti-osteoporotic, anti-inflammatory, and anti-oxidative effects. However, data on pharmacological and toxicological aspects of ALA is limited; on the other hand, no serious adverse effects of ALA have been reported yet. In the present study AI&ML approach based in-silico ADME-Tox and pharmacokinetic profile of ALA from Catharanthus roseus is envisaged.


Keywords: IoT; AI&ML; ADME-Tox; α-Linolenic Acid (ALA); EPA; DHA Pharmacokinetics; Catharanthus roseus.

Keywords: IoT, AI&ML, ADME-Tox, α-Linolenic Acid (ALA), DHA Pharmacokinetics, Catharanthus roseus

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Author Biographies

S. Ramya, PG Department of Zoology, Yadava College (Men), Thiruppalai – 625014, Madurai, TN, India

PG Department of Zoology, Yadava College (Men), Thiruppalai – 625014, Madurai, TN, India

C. Soorya, Department of Botany, Government Arts College, Melur – 625106, Madurai District, TN, India

Department of Botany, Government Arts College, Melur – 625106, Madurai District, TN, India

G. Grace Lydial Pushpalatha, PG Department of Botany, Sri Meenakshi Government Arts College, Madurai – 625002, TN, India

PG Department of Botany, Sri Meenakshi Government Arts College, Madurai – 625002, TN, India

Devaraj Aruna, Rajendra Herbal Research Centre, NRMC, Periyakulam Theni District, TamilNadu, India

Rajendra Herbal Research Centre, NRMC, Periyakulam Theni District, TamilNadu, India

T. Loganathan, Department of Plant Biology & Plant Biotechnology, LN Government College (A), Ponneri, TN, India

Department of Plant Biology & Plant Biotechnology, LN Government College (A), Ponneri, TN, India

S. Balamurugan, Department of Mathematics, Government Arts College, Melur – 625106, TamilNadu, India

Department of Mathematics, Government Arts College, Melur – 625106, TamilNadu, India

GC. Abraham, PG Department of Botany, The American College, Madurai – 625002, TamilNadu, India

PG Department of Botany, The American College, Madurai – 625002, TamilNadu, India

T. Ponrathy, Department of Botany, Kamaraj College, Thoothukudi – 628 003, TamilNadu, India

Department of Botany, Kamaraj College, Thoothukudi – 628 003, TamilNadu, India

C Kandeepan, PG&Research Department of Zoology, APCAC, Palani – 624601, Dindigul District, TN, India

PG&Research Department of Zoology, APCAC, Palani – 624601, Dindigul District, TN, India

R. Jayakumararaj, Department of Botany, Government Arts College, Melur – 625106, Madurai District, TN, India

Department of Botany, Government Arts College, Melur – 625106, Madurai District, TN, India

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Ramya S, Soorya C, Grace Lydial Pushpalatha G, Aruna D, Loganathan T, Balamurugan S, Abraham G, Ponrathy T, Kandeepan C, Jayakumararaj R. Artificial Intelligence and Machine Learning approach based in-silico ADME-Tox and Pharmacokinetic Profile of α-Linolenic acid from Catharanthus roseus (L.) G. Don. JDDT [Internet]. 15Apr.2022 [cited 12Jul.2024];12(2-S):96-09. Available from: https://jddtonline.info/index.php/jddt/article/view/5274

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