In Silico Docking Analysis of Anti-malaria and Anti-typhoid Potentials of Phytochemical Constituents of Ethanol Extract of Dryopteris dilatata
Keywords:
Dryopteris dilatata, Dehydrogenase, Autodock, Pharmacokinetics, Typhoid, MalariaAbstract
Traditional medicinal plants are a possible source of anti-malarial and anti-typhoid medications, and there is growing interest in the usage and development of herbal medicinal therapies for these ailments. The study aims to investigate the anti-malaria and anti-typhoid properties of Dryopteris dilataa leaves in silico. The plant leaves were extracted in ethanol and analyzed using Fourier transform infrared spectrometer (FTIR) and gas chromatography-mass spectrometry (GC–MS). The drug likeness and ADME predictions were done with OSIRIS property explorer and ADMETSAR webserver, while the molecular docking against dehydrogenase (Malaria target) and D-glutamate ligase enzyme (Typhoid Target) was done using Autodock Vina. The FT-IR results indicated the presence of -OH, CH3, C-H aromatic and C=O functional groups while the GC-MS revealed thirteen (13) potential medicinal compounds, nine (9) compounds showed good pharmacokinetic properties having high human intestinal absorption, less toxic and good overall drug score. The molecular docking study revealed that three compounds, 1,2,3,4,7,8,9,10-Octahydro-12H-[1]benzothieno[2,3-d]pyrido[1,2-a]pyrimidin-12-one (-6.7 Kcal/mol), 4,7,9-Trihydroxy-2-methylnaphtho[2,3-b]furan-5,8-dione (-6.0 Kcal/mol), and 1,2,3-Triazol, 2-(E-4,4-dicyano-3-N-methylanilino-1,3-butadien-1-yl)-4-(methoxycarbonyl) (-6.3 Kcal/mol), gave better score for binding affinity than the control anti-malarial drug artesunate (-5.9 Kcal/mol). The typhoid docking also revealed the compounds, 4,7,9-trihydroxy-2-methylnaphtho[2 ,3-b]furan-5,8-dione (-8.6 Kcal/mol) and 1,2,3-Triazol, 2-(E-4,4-dicyano-3-N-methylanilino-1,3-butadien-1-yl)-4-(methoxycarbonyl)- (−8.3 Kcal/mol) had better binding affinity score than the reference anti-typhoid drug Ciprofloxacin (-8.1Kcal/mol). The research justifies the local claims on the use of the plant and strengthens the relevance of these compounds as promising lead candidates for the treatment of Malaria and typhoid.
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