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Babiaka SB, Simoben CV, Abuga KO, Mbah JA, Karpoormath R, Ongarora D, Mugo H, Monya E, Cho-Ngwa F, Sippl W, Loveridge JE, Ntie-Kang F. "Alkaloids with Anti-Onchocercal Activity from Voacanga africana Stapf (Apocynaceae): Identification and Molecular Modeling." Molecules. 2021;26(1):70. Abstract

A new iboga-vobasine-type isomeric bisindole alkaloid named voacamine A (1), along with eight known compounds—voacangine (2), voacristine (3), coronaridine (4), tabernanthine (5), ibox-ygaine (6), voacamine (7), voacorine (8) and conoduramine (9)—were isolated from the stem bark of Voacanga africana. The structures of the compounds were determined by comprehensive spec-troscopic analyses. Compounds 1, 2, 3, 4, 6, 7 and 8 were found to inhibit the motility of both the microfilariae (Mf) and adult male worms of Onchocerca ochengi, in a dose-dependent manner, but were only moderately active on the adult female worms upon biochemical assessment at 30 μM drug concentrations. The IC50 values of the isolates are 2.49–5.49 µM for microfilariae and 3.45–17.87 µM for adult males. Homology modeling was used to generate a 3D model of the O. ochengi thioredoxin reductase target and docking simulation, followed by molecular dynamics and binding free energy calculations attempted to offer an explanation of the anti-onchocercal struc-ture–activity relationship (SAR) of the isolated compounds. These alkaloids are new potential leads for the development of antifilarial drugs. The results of this study validate the traditional use of V. africana in the treatment of human onchocerciasis.

Babiaka SB, Nia R, Abuga KO, Mbah JA, Nziko VN, Paper DH, Ntie-Kang F. "Antioxidant potential of flavonoid glycosides from Manniophyton fulvum Müll. (Euphorbiaceae): Identification and molecular modeling." Scientic African. 2020;8(e00423):1-7. Abstract

Chemical investigation of the leaves of Manniophyton fulvum led to the isolation of seven flavonoid glycosides: myricetin-3-O-β-Dd-rhamnoside (1), kaempferol-3-O-β-d-rhamnoside (2), quercetin-3-O-β-d-glucoside (3), quercetin-3-O-β-d-rhamnoside (4), quercetin-3-O-β-d-galactoside (5), rutin (6) and quercetin (7). The structures of the compounds were established by spectroscopic analyses as well as by comparison with published data. Some of the compounds showed strong antioxidant activity which validates the traditional use of the plant. An attempted correlation between the computed HOMO-LUMO energies and the measured antioxidant activities was established. We have also estimated the cardiotoxicity of the compounds by calculating the predicted logarithm of the human Ether-`a-go-go Related Gene (loghERG) using the QikProp program. These purified flavonoids are new potential lead compounds for the development of antioxidant drugs.

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