Abstract
Objectives: The objectives of the study were to analyze the scientific rationale and possible pharmacokinetic properties of certain biologically active compounds from Carica papaya leaf extract in silico.
 Methods: This study was investigated on web-based tools PUBCHEM to extract the chemical structure followed by authentication and validation with chemical formula. The 2-dimensional structures are further converted to 3-dimensional (3D) structure with CHEMSKETCH software, the derived 3D structures are then screened for molecular properties and druglikeness score followed by absorption, distribution, metabolism, elimination, and toxicity through admetSAR software. The reports are analyzed and predicted for possible drug like compound in leaf extract of papaya.
 Results: The results obtained indicate that the compounds screened papain, chymopapain, quercetin, and protocatechuic acid had the druglikeness score −0.93, −0.05, + 0.93, and +0.74, respectively. On acute toxicity prediction, quercetin belonged to Class II and other compounds belonged to Class III.
 Conclusion: The study confirms the among the compounds screened for in silico druglikeness and adsorption, distribution, metabolism, excretion, and toxicity profile quercetin a flavonoid can be possibly developed as effective anti-dengue compound.
Highlights
Carica papaya plant product extract contains many chemical constituents among which two important biologically active compounds, namely, chymopapain and papain are nowadays used for digestive disorders [1]
Hardware and Software The selected compounds molecular properties of chemical structure from leaf extract of C. papaya extract are carried out in Hewlett Packard 2016 Model installed with Windows 11 software, Java enabled with updated plugins
C. papaya is an herbaceous plant known for cultivation for the production of papaya fruit
Summary
Carica papaya plant product extract contains many chemical constituents among which two important biologically active compounds, namely, chymopapain and papain are nowadays used for digestive disorders [1]. Few other active compounds of C. papaya considered as a “naturally immobilized” biocatalyst are lipase, a hydrolase found in water-insoluble fraction of crude papain [2]. The unripe and semi-ripe C. papaya fruits are ingested or applied on the cervix as folklore treatment to cause abortion. The consumption of unripe and semi-ripe papaya fruits could be unsafe during pregnancy, but consumption of ripe fruits during pregnancy causes no risk [4]. The chemical constituents individually though isolated and reported in various journals, but still individually many of these C. papaya compounds have not been studied for drug-like properties
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
