In-silico evaluation of Fragransol B from Myristica dactyloides for anti-inflammatory potential

Kuppuru Mallikarjunaiah Marulasiddaswamy,Sunilkumar Channarayapatna-Ramesh,Shailasree Sekhar,Kukkundoor Ramachandra Kini,Bettadapura Rameshgowda Nuthan,Shrisha Naik Bajpe

doi:10.7324/japs.2021.1101115

Kuppuru Mallikarjunaiah Marulasiddaswamy, Sunilkumar Channarayapatna-Ramesh + Show 4 more

Open Access

https://doi.org/10.7324/japs.2021.1101115

Copy DOI

Abstract

Binding affinity of asiatic acid derivatives design against Inducible Nitric Oxide Synthase and ADMET Prediction RE Kartasasmita, I Musfiroh, A Muhtadi, S Ibrahim

Highlights

To be established as a new drug candidate in the drug discovery process, a bioactive compound must have all of the desirable pharmacokinetic properties in all dimensions of the potent drug
The results demonstrated that Fragransol B has drug-likeness and leadlikeness properties with specified ADMET parameters of an effective drug candidate with passive gastrointestinal absorption and blood–brain penetration
Small molecules derived from various natural sources showing tremendous bioactive potential during in-vitro evaluation often fail to pass the drug development process since they struggle to maintain the same effect when it comes to in-vivo conditions

Summary

Introduction

To be established as a new drug candidate in the drug discovery process, a bioactive compound must have all of the desirable pharmacokinetic properties in all dimensions of the potent drug. Our earlier study had identified Fragransol B, a lignan from bioactive methanol extracts of leaves and bark of Myristica dactyloides with antioxidant and anti-inflammatory properties (Marulasiddaswamy et al, 2021), has not been evaluated individually for any bioactive potential to date; it has only been identified from Myristica fragrans extracts evaluated for antimicrobial activity (Hada et al, 1988; Hattori et al, 1988). Fragransol B has been earlier characterized and identified mainly from M. fragrans, a well-established plant species in the Myristicaceae family with a wide variety of activities attributed to it, (Abourashed and El-Alfy, 2016; Asgarpanah, 2012; Kuete, 2017), limited attention has been received from the scientific community to validate its pharmaceutical potential. Fragransol B (2,3-dihydro-5-(2′′-hydroxyethyl)-2-(4′hydroxy-3′-methoxyphenyl)-7-methoxy-3-methylbenzofuran) a phenylpropanoid containing the dihydrobenzofuran moiety, consist of 2-aryl-3-methyl-2,3-dihydrobenzofurans with one benzylic methine, one hydroxymethyl, two methoxyl, and five aromatic protons (Hada et al, 1988)

Methods

Results

Conclusion