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- ItemGas Chromatography – Mass Spectrometry Analysis and in Silico Antimalarial Activity Studies of Compounds from Leaves Extracts of Mitragyna inermis (Willd.) Kuntze(Journal of Complementary and Alternative Medical Research, 2024-08-17) Oluwasogo A. Olalubi , Abdulfatai T. Ajiboye , Hassan T, Abdulameed and Nik Nur Syazni Nik Mohamed KamalBackground: Malaria remains the deadliest infectious diseases in many tropical and subtropical regions, including Nigeria and other West African countries where its transmission occurs all year round. In many inhabitants, medicinal plants are traditionally used as remedies against the symptoms of acute malaria because of their efficacious properties demonstrated by their phytoconstituents. Mitragyna inermis is one of the medicinal plants used by traditional healers in Nigeria for the treatment of various human diseases including malaria. Methods: We identified the phytochemical constituents of the methanol leaves extract of M. Inermis using gas chromatography-mass spectrometry (GC-MS) technique. Furthermore, the in silico antimalarial study was conducted by investigating the binding interactions of the identified compounds with plasmepsin II, a key enzyme implicated in malaria pathogenesis using EH58 reference ligand by employing molecular docking techniques. Results: A total number of 40 compounds were identified from the extract of M.inermis, and cis 13,16-docasadienoic acid (12. 33 %) was identified as the major phytochemical. Other phytochemicals like Pyrrolo[1,2-a] pyazine-1,4-dione, hexahydro-3-(methylpropyl), 3-benzyl-6 methyl-2,5-piperazinedione, 2,5 dibenzyloxynitrobenzene, carbonic acid, 2-dimethylaminoethyl neopentyl ester were found but in trace amounts. The results of molecular docking studies predicted interactions of compounds from M. inermis with plasmepsin II enzyme. Five top-scoring bioactive compounds were selected based on their binding energies (docking scores) upon docking with target protein, with compound 2, (2,5-dibenzyloxynitrobenzene) exhibiting the best binding affinity. ADME properties indicated favorable drug-like characteristics for these compounds, while toxicity predictions showed hepatotoxicity and immunotoxicity. Pharmacokinetic assessments revealed high gastrointestinal absorption, blood-brain barrier permeability for compound 2, and inhibition potential against CYP enzymes for certain compounds, offering insights into their therapeutic potential against malaria. Conclusion: The molecular docking analysis revealed the potential of phytochemicals from M. inermis to interact effectively with plasmepsin II enzyme, showing promising antimalarial potentials. The identified compounds exhibited favorable drug-like properties and minimal toxicity concerns, highlighting their potential as candidates for further exploration in the development of antimalarial agents.
- ItemMolecular Docking of HIV-1 env gp120 Using Diterpene Lactones from Andrographis paniculat(Organic Chem Curr Res, 2015-08-11) Kabir OO*, Abdulfatai TA and Akeem AJThe search for effective drugs to treat HIV/AIDS has been the major task of most researchers since several years of its discovery. Most synthetic drugs such as Efavirenz, Tenofovir, Emtricibatine among others are employed in the antiretroviral treatment which have dangerous effects on patients. Thus, herbal medicine can be used as an alternative source of treatment for HIV positive patients as they exhibit little or no side effects when compared to synthetic drugs. This research work sought to examine whether plant diterpene lactones isolated from Andrographis paniculata exhibit anti-HIV activity using molecular docking studies. The HIV-1 env gp120 was docked by two diterpene lactones namely; andrographolide and neoandrographolide using docking tool (igemdock v2.1) after retrieving protein structure from Protein Data Bank (PDB). The result indicates that neoandrographolide is a more promising drug against HIV-1 than andrographolide due to its low interaction energy for the formation of ligand-receptor complex
- ItemIsolation and Characterization of the Chemical Constituents of the Stem Bark of Parinari polyandra Benth(SCIENCEDOMAIN international, 2014-07-02) K. O. Otun, G. A. Olatunji, A. T. Ajiboye and U. M. BadeggiThe young and old stock stem barks of Parinari polyandra Benth. were air-dried, chopped into smaller pieces and cold extracted exhaustively with ethanol. The phytochemical screening of the crude extracts was carried out using standard procedures while the young stem bark crude extract was partitioned with n-hexane. The crude extract and the partitioned fractions were concentrated and fractionated using column chromatography packed with Si-gel and alumina and eluted with appropriate solvent systems accordingly. In order to obtain pure compounds, partially purified fractions were further purified using Preparative Thin Layer Chromatography. The preliminary phytochemical test carried out on the crude extracts showed the presence of alkaloids, flavonoids, tannins, saponins, polyphenols, reducing sugars and cardiac glycosides. The structures of the isolated compounds were determined by using data obtained from GC-MS spectrum. The most abundant compound, oleic acid, isolated from the stem bark extracts of P. polyandra Benth. is a healthy source of fat in the diet and it has also been implicated to be responsible for the hypotensive effects of olive oil
- ItemHPLC Profile of Phenolic Contents, Antioxidant and Antidiabetic Activities of Methanolic Extract of the Leaves of Sarcocephalus latifolius (Bruce, Smith) Grown in North Central Geopolitical Zone, Nigeria(Jordan Journal of Chemistry, 2020-12-07) A.T. Ajiboyea,, O.T. Asekun and O.B. FamiloniPreliminary phytochemical screening of the n-butanol fraction of the methanol leaf extract of Sarcocephalus latifolius was carried out; its phenolic contents were quantified by HPLC. The in vitro antihyperglycemic and antioxidant activities of the fraction were evaluated. The results of the present study indicated that the leaves’ extract contained phytochemicals, like phenols, flavonoids, alkaloids and glycosides. Phenolic compounds, such as garlic acid, catechin, ferrulic acid, p-coumaric acid, apigen-7-glucose, kaemferol, quercetin and amentoflavone, were quantified by HPLC. Moreover, the fraction of leaves’ extract of S. latifolius demonstrated significant antioxidant and antihyperglyce mic activities. The presence of these phytochemicals, especially phenols and flavonoids, in the leaves of S. latifolius therefore justifies its medicinal usefulness, as this plant has the potential to protect oxidative stress-induced ailments.
- ItemExtraction of Phenolic Compounds from Some Ayurvedic Botanicals (Nigella sativa, Andrographis paniculata, and Phyllanthus amarus) and Evaluation of Their Antibacterial and Antiviral Properties Using Bioinformatics Approaches(CRC Press, 2024) Yusuf Oloruntoyin Ayipo, Umar Muhammad Badeggi, Abdulfatai Temitope Ajiboye, Mohd Nizam MordiBacterial and viral infections have posed serious threats to human health since time immemorial, occasionally causing pandemics, yet with therapeutic challenges due to incessant resistance. For instance, the development of metallo-β-lactamase (MBL)-mediated defence mechanisms by Enterobacteriaceae has defeated almost all available antibiotics even in combination. Similarly, frequent mutations of viruses inclusively constitute drawbacks to the clinical efficacy of most antivirals. Therefore, the discovery of effective alternatives for the current and emerging bacterial and viral diseases remains a critical scientific quest. The entire process is complicated by lengthy time frames, exorbitant cost/resources, and environmental risks. However, the application of bioinformatics through computer-aided drug discovery ameliorates most of the limitations. Phenolic compounds are secondary metabolites found throughout in natural products and are renowned for therapeutic effects against several diseases affecting humans, including the bacterial and viral borne types. They are major phytochemicals in prominent botanicals of Ayurvedic medicines: Nigella sativa, Andrographis paniculata and Phyllanthus amarus, synergistically conferring multi-target-directed therapeutic actions. In this chapter, dozens of phenolic phytochemicals extracted and isolated from the three selected plants were curated from the recent literature. Their interesting antibacterial and antiviral activities as well as their mechanisms of action as evaluated using bioinformatics techniques are comprehensively showcased. Knowledge-based perspectives and directions for future scientific efforts are outlined for transforming the potentials of the compounds into real-time medicinal application as broad-spectrum antibacterial and antiviral agents. The chapter further promotes the invaluable application of bioinformatics tools in modern drug design, amenable for wider exploration of natural products in search of improved antibiotic and antiviral alternatives.