Phytochemical Screening: In-vitro, PASS, ADMET and Molecular Docking studies of Antifungal activities of Methanol Extract of Kigelia Africana Fruit Peels
Omodara Niyi Basil
Department of Chemistry, Adeyemi Federal University of Education, Ondo, Ondo State, Nigeria.
Olatunde Abimbola Modupe
Department of Chemistry, University of Ibadan, Ibadan, Oyo State, Nigeria.
Akanji Samuel Babarinde
Computational Chemistry Research Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola. University of Technology, Ogbomoso, Oyo State, Nigeria.
Olatunji Nathaniel Oladoye
Computational Chemistry Research Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola. University of Technology, Ogbomoso, Oyo State, Nigeria.
Okpanachi Clifford Baba
Department of Pure and Industrial Chemistry, Prince Abubakar Audu University, Anyigba, Kogi State, Nigeria.
Sule Augustine Onuche
Department of Chemistry, Federal University Lokoja, Lokoja, Kogi State, Nigeria.
Semire Banjo *
Computational Chemistry Research Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola. University of Technology, Ogbomoso, Oyo State, Nigeria.
*Author to whom correspondence should be addressed.
Abstract
Kigelia africana fruit peels may contain phytochemicals with antifungal activity. This study qualitatively and quantitatively characterised the methanol extract of the fruit peels and evaluated its activity against Aspergillus terreus, A. nidulans, A. oryzae, and A. niger using in vitro and in silico approaches. Phytochemical screening identified alkaloids, flavonoids, tannins, saponins, terpenoids, phenols, glycosides, coumarins, steroids, quinones, and cardiac glycosides, while anthocyanins and anthraquinones were absent. Quantitative analysis recorded 4.65% saponins, 10.35% alkaloids, 17.73 QE/mg/g flavonoids, 50.92 GAE/mg/g phenols, and 16.91 GAE/mg/g tannins. The extract produced inhibition zones of 52.5 mm against A. nidulans, 30.5 mm against A. oryzae, and 20.5 mm against both A. niger and A. terreus. PASS analysis identified phytochemicals with predicted activity against A. niger and A. terreus. Molecular docking showed that 6-transcaffeoyl ajugol, 6-p-coumaroyl sucrose, β-sitosterol, isoquercetrin, piperenol A, 1-O-feruloylglucose, 7-hydroxyviteoid II, ajugol, and akuammilan-17-ol-10-methoxy- had stronger or comparable binding affinities for the selected receptors than voriconazole. ADMET and physicochemical assessments indicated variable pharmacokinetic and toxicity profiles. Overall, 7-hydroxyviteoid II emerged as the most probable lead candidate for further investigation. Experimental validation of the isolated compounds remains necessary.
Keywords: K. Africana, fruit peels, phytochemicals, in vitro analysis, in silico analysis