In-silico ADMET Pharmacoinformatics of Geraniol (3,7-dimethylocta-trans-2,6-dien-1-ol) - acyclic monoterpene alcohol drug from Leaf Essential Oil of Cymbopogon martinii from Sirumalai Hills (Eastern Ghats), INDIA

  • C. Kandeepan PG & Research Department of Zoology, Arulmigu Palaniandavar College of Arts & Culture, Palani – 624601, TamilNadu, India
  • R.V. Kalaimathi PG & Research Department of Zoology, Arulmigu Palaniandavar College of Arts & Culture, Palani – 624601, TamilNadu, India
  • A. Jeevalatha Department of Zoology, GTN College, Dindigul, TamilNadu, India
  • A. N. Basha Department of Zoology, GTN College, Dindigul, TamilNadu, India
  • S. Ramya Department of Botany, Government Arts College, Melur – 625106, Madurai, TamilNadu, India
  • R. Jayakumararaj Department of Botany, Government Arts College, Melur – 625106, Madurai, TamilNadu, India

Abstract

Cymbopogon martinii is a grass from genus Cymbopogon (lemongrasses) native to India, but widely cultivated in other places for its aromatic essential oil. C. martinii known as Palmarosa smells sweet with rose-like odor. Geraniol, a terpene alcohol present in Cymbopogon martinii essential oil (CMEO) is much valued for its typical aroma and medicinal uses. In addition to the pleasant odor, Geraniol is known for fungicidal, nematicidal, acaricidal, insecticidal, repellent properties hence, used as Natural Pest Control Agent (NPCA) exhibiting low toxicity. Furthermore, geraniol has been suggested to exemplify a new class of chemoprevention agents in the treatment of cancer. Biological activities such as antimicrobial, anti-oxidant, anti-inflammatory and vascular effects have been investigated. In the present study, GCMS based in-silico ADMET pharmacoinformatics aspects (Physicochemical, Lipophilicity, Medicinal Chemistry, Druglikeness, Absorption, Water Solubility, Distribution, Metabolism, Pharmacokinetics, Excretion, Environmental Toxicity, Tox21 Pathway and Toxicophore Rules) with PASS prediction of geraniol from CMEO has been bioprospected from human health perspective point of view.


Keywords: GCMS; ADMET; Pharmacoinformatics; Geraniol; Essential Oil; Cymbopogon martinii; Palmarosa; CMEO; PBNPs; Sirumalai Hills; Eastern Ghats

Keywords: GCMS, ADMET, Pharmacoinformatics, Geraniol, Essential Oil, Cymbopogon martinii, Palmarosa, CMEO, PBNPs, Sirumalai Hills, Eastern Ghats

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Author Biographies

C. Kandeepan, PG & Research Department of Zoology, Arulmigu Palaniandavar College of Arts & Culture, Palani – 624601, TamilNadu, India

PG & Research Department of Zoology, Arulmigu Palaniandavar College of Arts & Culture, Palani – 624601, TamilNadu, India

R.V. Kalaimathi, PG & Research Department of Zoology, Arulmigu Palaniandavar College of Arts & Culture, Palani – 624601, TamilNadu, India

PG & Research Department of Zoology, Arulmigu Palaniandavar College of Arts & Culture, Palani – 624601, TamilNadu, India

A. Jeevalatha, Department of Zoology, GTN College, Dindigul, TamilNadu, India

Department of Zoology, GTN College, Dindigul, TamilNadu, India

A. N. Basha, Department of Zoology, GTN College, Dindigul, TamilNadu, India

Department of Zoology, GTN College, Dindigul, TamilNadu, India

S. Ramya, Department of Botany, Government Arts College, Melur – 625106, Madurai, TamilNadu, India

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

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

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

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Kandeepan C, Kalaimathi R, Jeevalatha A, Basha AN, Ramya S, Jayakumararaj R. In-silico ADMET Pharmacoinformatics of Geraniol (3,7-dimethylocta-trans-2,6-dien-1-ol) - acyclic monoterpene alcohol drug from Leaf Essential Oil of Cymbopogon martinii from Sirumalai Hills (Eastern Ghats), INDIA. JDDT [Internet]. 15Aug.2021 [cited 4Dec.2021];11(4-S):109-18. Available from: http://jddtonline.info/index.php/jddt/article/view/4965