Computational Prediction of Pharmacokinetic and Toxicological Properties ofSelected Phytochemicals from Eugenia jambolana Lam.

RGUHS Journal of Pharmaceutical Sciences

article

Praveen A Kamble¹  Ramesh V¹ 

[1] Department of Pharmaceutical Chemistry, KLE College of Pharmacy, Nipani, Rajiv Gandhi University of Health Sciences

关键词: Arjunolic Acid;    Computational Prediction;    Drug Likeness;    Pharmacokinetics;    Toxicology;   

DOI  :  10.26463/rjps.12_2_6

学科分类：药学、药理学、毒理学（综合）

来源: Rajiv Gandhi University of Health Sciences

【 摘 要 】

Background: Eugenia jambolana Lam. is a herb distributed throughout the world and documented to possess many beneficial effects. The plant has been documented for the presence of various phytochemicals including primary and secondary metabolites.Aim of the Study: In the present investigation an attempt has been made to carry out computational prediction of pharmacokinetic and toxicological properties of selected phytoconstituents from Eugenia jambolana Lam.Methodology: We have selected oleanolic acid, ursolic acid, arjunolic acid, maslinic acid, corosolic acid, asiatic acid, alphitolic acid, betulinic acid. PubChem database was utilized to collect the canonical smiles. Molsoft server was utilized to determine the drug likeness of selected phytochemicals. The admetSAR (Structure Activity Relationship) and Swiss ADME (Absorption, Distribution, Metabolism, and Excretion) server were used for the determination of toxicity and pharmacokinetic properties.Results: The results of investigation yielded the drug likeness score of selected phytoconstituents along with its pharmacokinetic and toxicity properties. The selected constituents such as Maslinic acid, Arjunolic acid, Oleanolic acid, Ursolic acid, Corosolic acid, Asiatic acid, Alphitolic acid, Betulinic acid were found to be better drug like candidates.Conclusion: The proposed In-silico work concluded that computer aided prediction and server based investigation was important and informative in collecting the data regarding drug like candidates and pharmacokinetic and toxicological properties of bioactive compounds from plant Eugenia jambolana Lam. Background: Eugenia jambolana Lam. is a herb distributed throughout the world and documented to possess many beneficial effects. The plant has been documented for the presence of various phytochemicals including primary and secondary metabolites.Aim of the Study: In the present investigation an attempt has been made to carry out computational prediction of pharmacokinetic and toxicological properties of selected phytoconstituents from Eugenia jambolana Lam.Methodology: We have selected oleanolic acid, ursolic acid, arjunolic acid, maslinic acid, corosolic acid, asiatic acid, alphitolic acid, betulinic acid. PubChem database was utilized to collect the canonical smiles. Molsoft server was utilized to determine the drug likeness of selected phytochemicals. The admetSAR (Structure Activity Relationship) and Swiss ADME (Absorption, Distribution, Metabolism, and Excretion) server were used for the determination of toxicity and pharmacokinetic properties.Results: The results of investigation yielded the drug likeness score of selected phytoconstituents along with its pharmacokinetic and toxicity properties. The selected constituents such as Maslinic acid, Arjunolic acid, Oleanolic acid, Ursolic acid, Corosolic acid, Asiatic acid, Alphitolic acid, Betulinic acid were found to be better drug like candidates.Conclusion: The proposed In-silico work concluded that computer aided prediction and server based investigation was important and informative in collecting the data regarding drug like candidates and pharmacokinetic and toxicological properties of bioactive compounds from plant Eugenia jambolana Lam.

【 授权许可】

CC BY