Journal of Materials Science Research and Reviews

In silico Docking Studies of Anti-malaria Potentials of the Phytochemicals in Chloroform Extract of Chrysophyllum albidum (Star Apple) Stem Bark

Ikpa, Chinyere Benardette. C *

Department of Chemistry, Imo State University, Owerri, Imo state, Nigeria.

Ojiegbe, Donald Roland

Department of Chemistry, Imo State University, Owerri, Imo state, Nigeria.

*Author to whom correspondence should be addressed.

---

Abstract

Plasmodium falciparum is the most pathogenic of the five species of Plasmodium parasites that cause human malaria. Due to high drug resistance of P. falciparum on clinical prescribed anti-malaria drugs, there is urgent need to identify new alternative anti-malaria drugs to possibly avoid problems related to drug resistance. Chrysophyllum albidum has been claimed to be used in the treatment of malaria so the aim of this study is to evaluatethe phytochemicals and anti-malaria potentials of the chloroform extract of Chrysophyllum albidumstem bark. The phytochemicals of the crude chloroform extract was identified using gas chromatography mass spectrometry (GCMS), while the pharmacokinetics and anti-malaria potentials were examined using Swiss absorption, distribution, metabolism, and excretion (ADME) parameters and molecular docking respectively. The result of the GCMS revealed the presence of 10 compounds which include beta.-d-Mannofuranoside, O-geranyl, 13-Octadecenal (Z)-, -Piperidinone, N-[4-bromo-n-butyl]- among others. Some of the identified compounds had good pharmacokinetic score by meeting the Lipinski’s rule of five, with most of them attaining a good score of bioavailability, though most of them are not very soluble in water. However, the In silico antimalaria study demonstrated that Beta-d-mannofuranoside has better docking score of -7.0 than that of quinine (− 6.7 kcal/mol). Beta-d-mannofuranoside and O-geranyl are potential compounds responsible for the antimalarial activity of stem bark extract of Chrysophyllum albidum by being inhibitors of Plasmodiumfalciparum lactate dehydrogenase (PfLDH). These findings provide more evidence to support the traditional use of Chrysophyllum albidum for treatment of malaria and to justify the relevance of these compounds as good drug candidates for the treatment of malaria.

Keywords: Mannofuranoside, Chrysophyllumalbidum, pharmacokinetic, anti-malaria, in-silico, phytochemicals

---

---

---

References

Dejen Nureye, Solomon Assefa.Old and recent advances in life cycle, pathogenesis, diagnosis, prevention, and treatment of malaria including perspectives in Ethiopia. The Scientific World J.2020;2020:17. Article ID 1295381.

Dorothy E Loy, WeiminLiu,YingyingLi,Gerald H Learn, Lindsey J Plenderleith, Sesh A Sundararaman, Paul M Sharp, Beatrice H.Hahn. Out of Africa: Origins and evolution of the human malaria parasites Plasmodium falciparumandPlasmodium vivax. International J. for Parasitology. 2017;47(2–3):87-97.

Monroe A, Williams NA, Ogoma S, Karema C, Okumu F. Reflections on the 2021 world malaria report and the future of malaria control. Malar J.2022;21:154.

Conrad MD, Rosenthal PJ. Antimalarial drug resistance in Africa: The calm before the storm? The Lancet Infectious Diseases. 2019;19(10):e338-e351.

Oboh MA, Ndiaye D, Antony HA, Badiane AS, Singh US, Ali NA, Bharti PK and Das A. Status of Artemisinin Resistance in Malaria ParasitePlasmodium falciparumfrom Molecular Analyses of theKelch13Gene in Southwestern Nigeria. Biomed Res Int. 2018;3(2018):2305062.

Menard D, Dondorp A. Antimalarial drug resistance: A threat to malaria elimination. Cold Spring Harbor Perspectives in Medicine. 2017;7(7).

Mahmoudi S, Keshavarz H. Malaria vaccine development: The need for novel approaches: A Review Article. Iran J. Parasitol. 2018;13(1):1-10.

Philip F Uzor. Alkaloids from plants with antimalarial activity: A review of recent studies.Evidence-Based Complementary and Alt. Med.2020;2020:17. Article ID 8749083.

Ntie-Kang F, Onguéné PA, Lifongo LL, Ndom JC, Sippl W, Mbaze LM. The potential of anti-malarial compounds derived from African medicinal plants, part II: A pharmacological evaluation of non-alkaloids and non-terpenoids. Malaria J.2014;13(1):1-20,12.

Jones RA, Panda SS, Hall CD. Quinine conjugates and quinine analogues as potential antimalarial agents. European J.of Med. Chemistry. 2015;97:335-355.

Adewoye EO, Salami AT, Taiwo VO. Anti-plasmodial and toxicological effects of methanolic bark extract of Chrysophyllum albidum in albino mice. J. of Physiology and Pathphysiology. 2010;1(1):1-9.

Tringali C. Bioactive compounds from natural sources: Isolation, characterization and biological properties. CRC Press. Edition: Second Publisher: CRC Press/Taylor & Francis Group, Boca Raton.2014;298.

Ibrahim H. Nutrients compositions and phytochemical contents of edible parts of chrysophyllumalbidum fruit. J. of Nutrition Food Science. 2017;7:2.

Newbold CJ. Influence of foliage from african multipurpose trees on activity of rumen protozoan and bacteria. British J. of Nutrition. 1997;78:237-249.

Ihekwereme, Chibueze Peter, Okoye, Frances Kaosiso, Agu, Sandra Chinenye, Oli, Angus Nnamdi.Traditional consumption of the fruit pulp of Chrysophyllum albidum (Sapotaceae)in pregnancy may be serving as an intermittent preventive therapy against malaria infection. Anc Sci Life. 2017;36(4):191–195.

Oputah SL, Mordi RC, Ajanaku KO, Olugbuyiro JA, Olorunshola SJ, Azuh DE. Phytochemical and antibacterial properties of ethanolic seed extracts of Chrysophyllum albidum (African star apple). Oriental J. of Physical Sciences. 2016;1(1): 05-09.

Adebayo AH, Abolaji AO, Kela R, AyepolaOO, Olorunfemi TB, Taiwo OS. Antioxidant activities of the leaves of chrysophyllumalbidum G. Pak J Pharm Sci. 2011;24(4):545-51.

Olorunnisola DS, Amao IS, Ehigie DO, Ajayi ZAF. Antihyperglycemic and hypolipidemic effect of ethanolic extract of Chrysophyllumalbidum seed cotyledon in alloxan induced diabetic rats. Res J. Appl Sci.2008;3(2):123-127.

N’Goran M Kouamé, Camille Koffi, Kanga S N’Zoué, N’Guessan AR Yao, Brahima Doukouré, Mamadou Kamagaté. Comparative antidiabetic activity of aqueous, ethanol, and methanol leaf extracts of persea americana and their effectiveness in type 2 diabetic rats.Evidence-Based Complementary and Alt. Med.e. 2019;2019:14. Article ID 5984570.

Piechocka J, Wieczorek M and Głowacki R. Gas chromatography-mass spectrometry based approach for the determination of methionine-related sulfur-containing compounds in human saliva. Int J Mol Sci. 2020;4;21(23):9252

Meng XY, Zhang HX, Mezei M, Cui M. Molecular docking: A powerful approach for structure-based drug discovery. Curr Comput Aided Drug Des. 2012;7(2): 146-57.

Hayashi M, Oychev EV, Okamura KA, Sugeta Hongo C, Okuyama K, Ebisu S. Heat treatment strengthens human dentin. J. of Dental Research. 1993;3:309–314.

Harborne JB. Phytochemical methods, London. Chapman and Hall, Ltd. 1973;49-188.

Huang JW, Chung WC. Management of vegetable crops diseases with plant extracts. Advances in Plant Diseases Management. 2003;37:153-163.

Idowu TO, Onawunmi GO, Ogundaini AO, Adesanya SA. Antimicrobial constituents of Chrysophyllumalbidum seed cotyledons. Nig J. Nat Prod and Med. 2004; 7(2023):33-36.

Ijeh II, Omodamiro OJ. Anti-microbial effect s of aqueous and ethanoic fractions of some local spices-Ocimumgrassitium and Xylopiaaethiopica. Recent Progress in Medicinal Plants. 2006;13:455-460

Antoine Daina, Olivier Michielin, Vincent Zoete. A simple, robust, and efficient description of n-octanol/water partition coefficient for drug design using the GB/SA approach.J. of Chemical Information and Modeling.2014;54(12): 3284-3301

XinHuang,TatianaBesse,PhilippeJubault.Samuecouve‐bonnaire fluorinated substrates as michael acceptors towards fine chemicals advanced synthesis and catalysis. 2023;5(15):2467-2486p.

Lipinski CA. Lead- and drug-like compounds: The rule-of-five revolution. Drug Discovery Today: Technologies. 2004;1(4):337–34.

Chidi E Duru, Ijeoma A Duru , Chinyere BC Ikpa, Uchechi E Enenebeaku, Ifeoma C Obiagwu Maryann C, Igbomezie, Mary Jane A. Nnabuchi. In silico docking studies of bioactive compounds in ocimumgratissimum essential oil againstcandidapepsin-1 enzyme from candida albicans. Trop J Nat Prod Res. 2021;5(2):364-369.