In silico modeling revealed phytomolecules derived from Cymbopogon citratus (DC.) leaf extract as promising candidates for malaria therapy

References

• Achary, P. G. (2020). Applications of quantitative structure-activity relationships (QSAR) based virtual screening in drug design: A review. Mini Reviews in Medicinal Chemistry, 20(14), 1375–1388. https://doi.org/10.2174/1389557520666200429102334
   PubMed Web of Science ®Google Scholar
• Adams, Y., Olsen, R. W., Bengtsson, A., Dalgaard, N., Zdioruk, M., Satpathi, S., Behera, P. K., Sahu, P. K., Lawler, S. E., Qvortrup, K., & Wassmer, S. C. (2021). Plasmodium falciparum erythrocyte membrane protein 1 variants induce cell swelling and disrupt the blood–brain barrier in cerebral malaria. Journal of Experimental Medicine, 218(3), e20201266. https://doi.org/10.1084/jem.20201266
   PubMed Web of Science ®Google Scholar
• Adeyemi, O. S., Akanji, M. A., & Oguntoye, S. A. (2009). Ethanolic leaf extract of Psidium guajava: Phytochemical and trypanocidal activity in rats infected with Trypanosoma brucei brucei. Journal of Medicinal Plants Research, 3(5), 420–423.
   Google Scholar
• Akpor, O. B., Ndakotsu, J., Evbuomwan, I. O., Olaolu, T. D., & Osemwegie, O. O. (2021). Bacterial growth inhibition and antioxidant potentials of leaf infusions of (Moringa oleifera), locust beans (Parkia biglobosa) and bitter leaf (Vernonia amygdalina). Scientific African, 14, e01001. https://doi.org/10.1016/j.sciaf.2021.e01001
   Google Scholar
• Ambrose, G. O., Enya, J., AbelJack-Soala, T., Fabunmi, B. T., Temidayo, A. K., & Olusola, B. O. (2021). Lipophilic efficiency as an important metric in the design of SARS coronavirus 3C-like proteinase (3CL-pro) inhibitors: Guidepost towards lead selection and optimization in the treatment of COVID-19. Drug Discovery, 15(36), 181–198.
   Google Scholar
• Ancsin, J. B., & Kisilevsky, R. (2004). A binding site for highly sulfated heparan sulfate is identified in the N terminus of the circumsporozoite protein: Significance for malarial sporozoite attachment to hepatocytes. Journal of Biological Chemistry, 279(21), 21824–21832. https://doi.org/10.1074/jbc.M401979200
   PubMed Web of Science ®Google Scholar
• Andrews, K. A., Wesche, D., McCarthy, J., Möhrle, J. J., Tarning, J., Phillips, L., Kern, S., & Grasela, T. (2018). Model-informed drug development for malaria therapeutics. Annual Review of Pharmacology and Toxicology, 58, 567. https://doi.org/10.1146/annurev-pharmtox-010715-103429
   PubMed Web of Science ®Google Scholar
• Ariey, F., Witkowski, B., Amaratunga, C., Beghain, J., Langlois, A.-C., Khim, N., Kim, S., Duru, V., Bouchier, C., Ma, L., Lim, P., Leang, R., Duong, S., Sreng, S., Suon, S., Chuor, C. M., Bout, D. M., Ménard, S., Rogers, W. O., … Ménard, D. (2014). A molecular marker of artemisinin-resistant Plasmodium falciparum malaria. Nature, 505(7481), 50–55. https://doi.org/10.1038/nature12876
   PubMed Web of Science ®Google Scholar
• Arnott, J. A., & Planey, S. L. (2012). The influence of lipophilicity in drug discovery and design. Expert Opinion on Drug Discovery, 7(10), 863–875. https://doi.org/10.1517/17460441.2012.714363
   PubMed Web of Science ®Google Scholar
• Arora, N., Anbalagan, L. C., & Pannu, A. K. (2021). Towards eradication of malaria: Is the WHO’s RTS,S/AS01 vaccination effective enough? Risk Management and Healthcare Policy, 14, 1033. https://doi.org/10.2147/RMHP.S219294
   PubMed Web of Science ®Google Scholar
• Asua, V., Conrad, M. D., Aydemir, O., Duvalsaint, M., Legac, J., Duarte, E., Tumwebaze, P., Chin, D. M., Cooper, R. A., Yeka, A., & Kamya, M. R. (2021). Changing prevalence of potential mediators of aminoquinoline, antifolate, and artemisinin resistance across Uganda. The Journal of Infectious Diseases, 223(6), 985–994. https://doi.org/10.1093/infdis/jiaa687
   PubMed Web of Science ®Google Scholar
• Avoseh, O., Oyedeji, O., Rungqu, P., Nkeh-Chungag, B., & Oyedeji, A. (2015). Cymbopogon species; ethnopharmacology, phytochemistry and the pharmacological importance. Molecules, 20(5), 7438–7453. https://doi.org/10.3390/molecules20057438
   PubMed Web of Science ®Google Scholar
• Basera, P., Lavania, M., Agnihotri, A., & Lal, B. (2019). Analytical investigation of Cymbopogon citratus and exploiting the potential of developed silver nanoparticle against the dominating species of pathogenic bacteria. Frontiers in Microbiology, 10, 282. https://doi.org/10.3389/fmicb.2019.00282
   PubMed Web of Science ®Google Scholar
• Batiha, G. E. S., Beshbishy, A. M., Alkazmi, L., Adeyemi, O. S., Nadwa, E., Rashwan, E., El-Mleeh, A., & Igarashi, I. (2020). Gas chromatography-mass spectrometry analysis, phytochemical screening and antiprotozoal effects of the methanolic Viola tricolor and acetonic Laurus nobilis extracts. BMC Complementary Medicine and Therapies, 20(1), 1–14. https://doi.org/10.1186/s12906-020-2848-2
   PubMedGoogle Scholar
• Birnbaum, J., Scharf, S., Schmidt, S., Jonscher, E., Hoeijmakers, W. A. M., Flemming, S., Toenhake, C. G., Schmitt, M., Sabitzki, R., Bergmann, B., & Fröhlke, U. (2020). A Kelch13-defined endocytosis pathway mediates artemisinin resistance in malaria parasites. Science, 367(6473), 51–59. https://doi.org/10.1126/science.aax4735
   PubMed Web of Science ®Google Scholar
• Bohnert, T., & Prakash, C. (2011). ADME profiling in drug discovery and development: An overview. Encyclopedia of Drug Metabolism and Interactions, 1–42. https://doi.org/10.1002/9780470921920.edm021
   Google Scholar
• Bull, P. C., & Abdi, A. I. (2016). The role of PfEMP1 as targets of naturally acquired immunity to childhood malaria: Prospects for a vaccine. Parasitology, 143(2), 171–186. https://doi.org/10.1017/S0031182015001274
   PubMed Web of Science ®Google Scholar
• Chandrasekaran, B., Abed, S. N., Al-Attraqchi, O., Kuche, K., & Tekade, R. K. (2018). Computer-aided prediction of pharmacokinetic (ADMET) properties. In Tekade, R. K. (Ed.), Dosage Form Design Parameters (pp. 731–755). Academic Press.
   Google Scholar
• Chen, D., Oezguen, N., Urvil, P., Ferguson, C., Dann, S. M., & Savidge, T. C. (2016). Regulation of protein-ligand binding affinity by hydrogen bond pairing. Science Advances, 2(3), e1501240. https://doi.org/10.1126/sciadv.1501240
   PubMed Web of Science ®Google Scholar
• Cheng, Q., Chen, Q., Xu, J. H., & Yu, H. L. (2018). A 3D-QSAR assisted activity prediction strategy for expanding substrate spectra of an aldehyde ketone reductase. Molecular Catalysis, 455, 224–232. https://doi.org/10.1016/j.mcat.2018.06.013
   Web of Science ®Google Scholar
• Cherkasov, A., Muratov, E. N., Fourches, D., Varnek, A., Baskin, I. I., Cronin, M., Dearden, J., Gramatica, P., Martin, Y. C., Todeschini, R., & Consonni, V. (2014). QSAR modeling: Where have you been? Where are you going to? Journal of Medicinal Chemistry, 57(12), 4977–5010. https://doi.org/10.1021/jm4004285
   PubMed Web of Science ®Google Scholar
• Coimbra, J. T., Feghali, R., Ribeiro, R. P., Ramos, M. J., & Fernandes, P. A. (2021). The importance of intramolecular hydrogen bonds on the translocation of the small drug piracetam through a lipid bilayer. RSC Advances, 11(2), 899–908. https://doi.org/10.1039/D0RA09995C
   PubMed Web of Science ®Google Scholar
• Coppi, A., Natarajan, R., Pradel, G., Bennett, B. L., James, E. R., Roggero, M. A., Corradin, G., Persson, C., Tewari, R., & Sinnis, P. (2011). The malaria circumsporozoite protein has two functional domains, each with distinct roles as sporozoites journey from mosquito to mammalian host. The Journal of Experimental Medicine, 208(2), 341–356. https://doi.org/10.1084/jem.20101488
   PubMed Web of Science ®Google Scholar
• Coppi, A., Tewari, R., Bishop, J. R., Bennett, B. L., Lawrence, R., Esko, J. D., Billker, O., & Sinnis, P. (2007). Heparan sulfate proteoglycans provide a signal to Plasmodium sporozoites to stop migrating and productively invade host cells. Cell Host and Microbe, 2(5), 316–327. https://doi.org/10.1016/j.chom.2007.10.002
   PubMed Web of Science ®Google Scholar
• Cowman, A. F., & Crabb, B. S. (2006). Invasion of red blood cells by malaria parasites. Cell, 124(4), 755–766. https://doi.org/10.1016/j.cell.2006.02.006
   PubMed Web of Science ®Google Scholar
• Danishuddin, Khan, A. U. (2016). Descriptors and their selection methods in QSAR analysis: Paradigm for drug design. Drug Discovery Today, 21(8), 1291–1302., https://doi.org/10.1016/j.drudis.2016.06.013
   PubMed Web of Science ®Google Scholar
• Delandre, O., Daffe, S. M., Gendrot, M., Diallo, M. N., Madamet, M., Kounta, M. B., Diop, M. N., Bercion, R., Sow, A., Ngom, P. M., Lo, G., Benoit, N., Amalvict, R., Fonta, I., Mosnier, J., Diawara, S., Wade, K. A., Fall, M., Fall, K. B., Fall, B., & Pradines, B. (2020). Absence of association between polymorphisms in the pfcoronin and pfk13 genes and the presence of Plasmodium falciparum parasites after treatment with artemisinin derivatives in Senegal. International Journal of Antimicrobial Agents, 56(6), 106190. https://doi.org/10.1016/j.ijantimicag.2020.106190
   PubMed Web of Science ®Google Scholar
• Derkach, A., Otim, I., Pfeiffer, R. M., Onabajo, O. O., Legason, I. D., Nabalende, H., Ogwang, M. D., Kerchan, P., Talisuna, A. O., Ayers, L. W., Reynolds, S. J., Nkrumah, F., Neequaye, J., Bhatia, K., Theander, T. G., Prokunina-Olsson, L., Turner, L., Goedert, J. J., Lavstsen, T., & Mbulaiteye, S. M. (2019). Associations between IgG reactivity to Plasmodium falciparum erythrocyte membrane protein 1 (PfEMP1) antigens and Burkitt lymphoma in Ghana and Uganda case-control studies. EBioMedicine, 39, 358–368. https://doi.org/10.1016/j.ebiom.2018.12.020
   PubMed Web of Science ®Google Scholar
• Deu, E. (2017). Proteases as antimalarial targets: Strategies for genetic, chemical, and therapeutic validation. The FEBS Journal, 284(16), 2604–2628. https://doi.org/10.1111/febs.14130
   PubMed Web of Science ®Google Scholar
• Doak, B. C., & Kihlberg, J. (2017). Drug discovery beyond the rule of 5 – Opportunities and challenges. Expert Opinion on Drug Discovery, 12(2), 115–119. https://doi.org/10.1080/17460441.2017.1264385
   PubMed Web of Science ®Google Scholar
• Dong, H., Liu, J., Liu, X., Yu, Y., & Cao, S. (2017). Molecular docking and QSAR analyses of aromatic heterocycle thiosemicarbazone analogues for finding novel tyrosinase inhibitors. Bioorganic Chemistry, 75, 106–117. https://doi.org/10.1016/j.bioorg.2017.07.002
   PubMed Web of Science ®Google Scholar
• Ezenyi, I. C., Verma, V., Singh, S., Okhale, S. E., & Adzu, B. (2020). Ethnopharmacology-aided antiplasmodial evaluation of six selected plants used for malaria treatment in Nigeria. Journal of Ethnopharmacology, 254, 112694. https://doi.org/10.1016/j.jep.2020.112694
   PubMed Web of Science ®Google Scholar
• Ganesh, D., Fuehrer, H. P., Starzengrüber, P., Swoboda, P., Khan, W. A., Reismann, J. A., Mueller, M. S., Chiba, P., & Noedl, H. (2012). Antiplasmodial activity of flavonol quercetin and its analogues in Plasmodium falciparum: Evidence from clinical isolates in Bangladesh and standardized parasite clones. Parasitology Research, 110(6), 2289–2295. https://doi.org/10.1007/s00436-011-2763-z
   PubMed Web of Science ®Google Scholar
• Gardner, M. J., Hall, N., Fung, E., White, O., Berriman, M., Hyman, R. W., Carlton, J. M., Pain, A., Nelson, K. E., Bowman, S., Paulsen, I. T., James, K., Eisen, J. A., Rutherford, K., Salzberg, S. L., Craig, A., Kyes, S., Chan, M.-S., Nene, V., … Barrell, B. (2002). Genome sequence of the human malaria parasite Plasmodium falciparum. Nature, 419(6906), 498–511. https://doi.org/10.1038/nature01097
   PubMed Web of Science ®Google Scholar
• Gilson, P. R., Nebl, T., Vukcevic, D., Moritz, R. L., Sargeant, T., Speed, T. P., Schofield, L., & Crabb, B. S. (2006). Identification and stoichiometry of glycosylphosphatidylinositol-anchored membrane proteins of the human malaria parasite Plasmodium falciparum* S. Molecular & Cellular Proteomics, 5(7), 1286–1299. https://doi.org/10.1074/mcp.M600035-MCP200
   PubMed Web of Science ®Google Scholar
• Han, Y., Zhang, J., Hu, C. Q., Zhang, X., Ma, B., & Zhang, P. (2019). In silico ADME and toxicity prediction of ceftazidime and its impurities. Frontiers in Pharmacology, 10, 434. https://doi.org/10.3389/fphar.2019.00434
   PubMed Web of Science ®Google Scholar
• Helgren, T. R., Sciotti, R. J., Lee, P., Duffy, S., Avery, V. M., Igbinoba, O., Akoto, M., & Hagen, T. J. (2015). The synthesis, antimalarial activity and CoMFA analysis of novel aminoalkylated quercetin analogs. Bioorganic & Medicinal Chemistry Letters, 25(2), 327–332. https://doi.org/10.1016/j.bmcl.2014.11.039
   PubMed Web of Science ®Google Scholar
• Hviid, L., & Jensen, A. T. (2015). PfEMP1 – A parasite protein family of key importance in Plasmodium falciparum malaria immunity and pathogenesis. Advances in Parasitology, 88, 51–84. https://doi.org/10.1016/bs.apar.2015.02.004
   PubMed Web of Science ®Google Scholar
• Jensen, A. R., Adams, Y., & Hviid, L. (2020). Cerebral Plasmodium falciparum malaria: The role of PfEMP1 in its pathogenesis and immunity, and PfEMP1‐based vaccines to prevent it. Immunological Reviews, 293(1), 230–252. https://doi.org/10.1111/imr.12807
   PubMed Web of Science ®Google Scholar
• Jones, R. A., Panda, S. S., & Hall, C. D. (2015). Quinine conjugates and quinine analogues as potential antimalarial agents. European Journal of Medicinal Chemistry, 97, 335–355. https://doi.org/10.1016/j.ejmech.2015.02.002
   PubMed Web of Science ®Google Scholar
• Kapisi, J., Kakuru, A., Jagannathan, P., Muhindo, M. K., Natureeba, P., Awori, P., Nakalembe, M., Ssekitoleko, R., Olwoch, P., Ategeka, J., & Nayebare, P. (2017). Relationships between infection with Plasmodium falciparum during pregnancy, measures of placental malaria, and adverse birth outcomes. Malaria Journal, 16(1), 1–11. https://doi.org/10.1186/s12936-017-2040-4
   PubMedGoogle Scholar
• Kausar, S., & Falcao, A. O. (2018). An automated framework for QSAR model building. Journal of Cheminformatics, 10(1), 1–23. https://doi.org/10.1186/s13321-017-0256-5
   PubMedGoogle Scholar
• Khan, M. T. H. (2010). Predictions of the ADMET properties of candidate drug molecules utilizing different QSAR/QSPR modelling approaches. Current Drug Metabolism, 11(4), 285–295. https://doi.org/10.2174/138920010791514306
   PubMed Web of Science ®Google Scholar
• Kostal, J. (2016). Computational chemistry in predictive toxicology: Status quo et quo vadis? In Fishbein, J. C., Heilman, J. M. (Eds.), Advances in Molecular Toxicology (Vol. 10, pp. 139–186). Elsevier.
   Google Scholar
• Lennartz, F., Adams, Y., Bengtsson, A., Olsen, R. W., Turner, L., Ndam, N. T., Ecklu-Mensah, G., Moussiliou, A., Ofori, M. F., Gamain, B., Lusingu, J. P., Petersen, J. E. V., Wang, C. W., Nunes-Silva, S., Jespersen, J. S., Lau, C. K. Y., Theander, T. G., Lavstsen, T., Hviid, L., Higgins, M. K., & Jensen, A. T. R. (2017). Structure-guided identification of a family of dual receptor-binding PfEMP1 that is associated with cerebral malaria. Cell Host & Microbe, 21(3), 403–414. https://doi.org/10.1016/j.chom.2017.02.009
   PubMed Web of Science ®Google Scholar
• Li, Q., & Shah, S. (2017). Structure‐based virtual screening BT. In C. H. Wu, C. N. Arighi, K. E. Ross (Eds.), Protein Bioinformatics: From Protein Modifications and Networks to Proteomics (pp.111–124). Springer New York.
   Google Scholar
• Lin, C. S., Uboldi, A. D., Epp, C., Bujard, H., Tsuboi, T., Czabotar, P. E., & Cowman, A. F. (2016). Multiple Plasmodium falciparum merozoite surface protein 1 complexes mediate merozoite binding to human erythrocytes. The Journal of Biological Chemistry, 291(14), 7703–7715. https://doi.org/10.1074/jbc.M115.698282
   PubMed Web of Science ®Google Scholar
• Lin, C. S., Uboldi, A. D., Marapana, D., Czabotar, P. E., Epp, C., Bujard, H., Taylor, N. L., Perugini, M. A., Hodder, A. N., & Cowman, A. F. (2014). The merozoite surface protein 1 complex is a platform for binding to human erythrocytes by Plasmodium falciparum. The Journal of Biological Chemistry, 289(37), 25655–25669. https://doi.org/10.1074/jbc.M114.586495
   PubMed Web of Science ®Google Scholar
• Lipinski, C. A. (2000). Drug-like properties and the causes of poor solubility and poor permeability. Journal of Pharmacological and Toxicological Methods, 44(1), 235–249. https://doi.org/10.1016/S1056-8719(00)00107-6
   PubMed Web of Science ®Google Scholar
• Lipinski, C. A. (2004). Lead-and drug-like compounds: The rule-of-five revolution. Drug Discovery Today: Technologies, 1(4), 337–341. https://doi.org/10.1016/j.ddtec.2004.11.007
   PubMedGoogle Scholar
• Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (1997). Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews, 23(1-3), 3–25. https://doi.org/10.1016/S0169-409X(96)00423-1
   Web of Science ®Google Scholar
• Livingstone, M. C., Bitzer, A. A., Giri, A., Luo, K., Sankhala, R. S., Choe, M., Zou, X., Dennison, S. M., Li, Y., Washington, W., & Ngauy, V. (2021). In vitro and in vivo inhibition of malaria parasite infection by monoclonal antibodies against Plasmodium falciparum circumsporozoite protein (CSP). Scientific Reports, 11(1), 1–15. https://doi.org/10.1038/s41598-021-84622-x
   PubMed Web of Science ®Google Scholar
• López-López, E., Naveja, J. J., & Medina-Franco, J. L. (2019). DataWarrior: An evaluation of the open-source drug discovery tool. Expert Opinion on Drug Discovery, 14(4), 335–341. https://doi.org/10.1080/17460441.2019.1581170
   PubMed Web of Science ®Google Scholar
• Madhav, H., & Hoda, N. (2021). An insight into the recent development of the clinical candidates for the treatment of malaria and their target proteins. European Journal of Medicinal Chemistry, 210, 112955. https://doi.org/10.1016/j.ejmech.2020.112955
   PubMed Web of Science ®Google Scholar
• Mahabeleshwar, G. H., & Kundu, G. C. (2003). Tyrosine kinase p56lck regulates cell motility and nuclear factor κB-mediated secretion of urokinase type plasminogen activator through tyrosine phosphorylation of IκBα following hypoxia/reoxygenation. Journal of Biological Chemistry, 278(52), 52598–52612. https://doi.org/10.1074/jbc.M308941200
   PubMed Web of Science ®Google Scholar
• Maurais, A. J., & Weerapana, E. (2019). Reactive-cysteine profiling for drug discovery. Current Opinion in Chemical Biology, 50, 29–36. https://doi.org/10.1016/j.cbpa.2019.02.010
   PubMed Web of Science ®Google Scholar
• Mayoka, G., Woodland, J. G., & Chibale, K. (2022). Thwarting protein synthesis leads to malaria parasite paralysis. Trends in Parasitology, 38(9), 719–721. https://doi.org/10.1016/j.pt.2022.07.001
   PubMed Web of Science ®Google Scholar
• Menkin-Smith, L., & Winders, W. T. (2020). Plasmodium vivax Malaria. StatPearls.
   Google Scholar
• Mishra, M., Singh, V., & Singh, S. (2019). Structural insights into key Plasmodium proteases as therapeutic drug targets. Frontiers in Microbiology, 10, 394. https://doi.org/10.3389/fmicb.2019.00394
   PubMed Web of Science ®Google Scholar
• Morris, G. M., & Lim‐Wilby, M. (2008). Molecular docking BT. In A. Kukol (Ed.), Molecular Modeling of Proteins (pp. 365–382). Humana Press.
   Google Scholar
• Neves, B. J., Braga, R. C., Melo-Filho, C. C., Moreira-Filho, J. T., Muratov, E. N., & Andrade, C. H. (2018). QSAR-based virtual screening: Advances and applications in drug discovery. Frontiers in Pharmacology, 9, 1275. https://doi.org/10.1080/10799893.2020.1759092
   PubMed Web of Science ®Google Scholar
• Ngotho, P., Soares, A. B., Hentzschel, F., Achcar, F., Bertuccini, L., & Marti, M. (2019). Revisiting gametocyte biology in malaria parasites. FEMS Microbiology Reviews, 43(4), 401–414. https://doi.org/10.1093/femsre/fuz020
   PubMed Web of Science ®Google Scholar
• Nguyen, P. T. V., Van Dat, T., Mizukami, S., Nguyen, D. L. H., Mosaddeque, F., Kim, S. N., Nguyen, D. H. B., Đinh, O. T., Vo, T. L., Nguyen, G. L. T., & Quoc Duong, C. (2021). 2D-quantitative structure–activity relationships model using PLS method for anti-malarial activities of anti-haemozoin compounds. Malaria Journal, 20(1), 1–15. https://doi.org/10.1186/s12936-021-03775-2
   PubMed Web of Science ®Google Scholar
• Ntonga, P. A., Baldovini, N., Mouray, E., Mambu, L., Belong, P., & Grellier, P. (2014). Activity of Ocimum basilicum, Ocimum canum, and Cymbopogon citratus essential oils against Plasmodium falciparum and mature-stage larvae of Anopheles funestus ss. Parasite, 21, 33. https://doi.org/10.1051/parasite/2014033
   PubMedGoogle Scholar
• Nwonuma, C. O., Atanu, F. O., Okonkwo, N. C., Egharevba, G. O., Udofia, I. A., Evbuomwan, I. O., Alejolowo, O. O., Osemwegie, O. O., Adelani-Akande, T., & Dogunro, F. A. (2022). Evaluation of anti-malarial activity and GC–MS finger printing of cannabis: An in vivo and in silico approach. Scientific African, 15, e01108. https://doi.org/10.1016/j.sciaf.2022.e01108
   Google Scholar
• Ojha, P. K., Kumar, V., Roy, J., & Roy, K. (2021). Recent advances in quantitative structure–activity relationship models of antimalarial drugs. Expert Opinion on Drug Discovery, 16(6), 659–695. https://doi.org/10.1080/17460441.2021.1866535
   PubMed Web of Science ®Google Scholar
• Ojo, O. A., Ojo, A. B., Okolie, C., Abdurrahman, J., Barnabas, M., Evbuomwan, I. O., Atunwa, O. P., Atunwa, B., Iyobhebhe, M., Elebiyo, T. C., & Nwonuma, C. O. (2021a). Elucidating the interactions of compounds identified from Aframomum melegueta seeds as promising candidates for the management of diabetes mellitus: A computational approach. Informatics in Medicine Unlocked, 26, 100720. https://doi.org/10.1016/j.imu.2021.100720
   Google Scholar
• Ojo, O. A., Ojo, A. B., Okolie, C., Nwakama, M. A. C., Iyobhebhe, M., Evbuomwan, I. O., Nwonuma, C. O., Maimako, R. F., Adegboyega, A. E., Taiwo, O. A., & Alsharif, K. F. (2021b). Deciphering the interactions of bioactive compounds in selected traditional medicinal plants against Alzheimer’s diseases via pharmacophore modeling, auto-QSAR, and molecular docking approaches. Molecules, 26(7), 1996. https://doi.org/10.3390/molecules26071996
   PubMed Web of Science ®Google Scholar
• Ojo, O. A., Oni, A. I., Grant, S., Amanze, J., Ojo, A. B., Taiwo, O. A., Maimako, R. F., Evbuomwan, I. O., Iyobhebhe, M., Nwonuma, C. O., & Osemwegie, O. (2022). Antidiabetic activity of elephant grass (Cenchrus purpureus (Schumach.) Morrone) via activation of PI3K/AkT signaling pathway, oxidative stress inhibition, and apoptosis in Wistar rats. Frontiers in Pharmacology, 13, 845196. https://doi.org/10.3389/fphar.2022.845196
   PubMed Web of Science ®Google Scholar
• Okere, S. O., Sangodele, J. O., Ogunwole, E., Adams, M. D., & Shafe, M. O. (2014). Antiplasmodial activity of aqueous leaf extract of Cymbopogon citratus against Plasmodium falciparum infected rats. American Journal of Biomedical and Life Sciences, 2(3), 60–64. https://doi.org/10.11648/j.ajbls.20140203.12
   Google Scholar
• Oladeji, O. S., Adelowo, F. E., Ayodele, D. T., & Odelade, K. A. (2019). Phytochemistry and pharmacological activities of Cymbopogon citratus: A review. Scientific African, 6, e00137. https://doi.org/10.1016/j.sciaf.2019.e00137
   Google Scholar
• Olotu, F. A., Agoni, C., Soremekun, O., & Soliman, M. E. (2020). The recent application of 3D-QSAR and docking studies to novel HIV-protease inhibitor drug discovery. Expert Opinion on Drug Discovery, 15(9), 1095–1109. https://doi.org/10.1080/17460441.2020.1773428
   PubMed Web of Science ®Google Scholar
• Oluba, O. M. (2019). Ganoderma terpenoid extract exhibited anti-plasmodial activity by a mechanism involving reduction in erythrocyte and hepatic lipids in Plasmodium berghei-infected mice. Lipids in Health and Disease, 18(1), 1–9. https://doi.org/10.1186/s12944-018-0951-x
   PubMedGoogle Scholar
• Opo, F. A., Rahman, M. M., Ahammad, F., Ahmed, I., Bhuiyan, M. A., & Asiri, A. M. (2021). Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein. Scientific Reports, 11(1), 1–17. https://doi.org/10.1038/s41598-021-83626-x
   PubMed Web of Science ®Google Scholar
• Oprea, T. I., Davis, A. M., Teague, S. J., & Leeson, P. D. (2001). Is there a difference between leads and drugs? A historical perspective. Journal of Chemical Information and Computer Sciences, 41(5), 1308–1315. https://doi.org/10.1021/ci010366a
   PubMedGoogle Scholar
• Paul, M. K., & Mukhopadhyay, A. K. (2004). Tyrosine kinase–role and significance in cancer. International Journal of Medical Sciences, 1(2), 101. https://doi.org/10.7150/ijms.1.101
   PubMedGoogle Scholar
• Paul, R. K., Ahmad, I., Patel, H., Kumar, V., & Raza, K. (2023). Phytochemicals from Amberboa ramosa as potential DPP-IV inhibitors for the management of Type-II diabetes mellitus: Inferences from in-silico investigations. Journal of Molecular Structure, 1271, 134045. https://doi.org/10.1016/j.molstruc.2022.134045
   Web of Science ®Google Scholar
• Phillips, M. A., Burrows, J. N., Manyando, C., van Huijsduijnen, R. H., Van Voorhis, W. C., & Wells, T. N. C. (2017). Malaria. Nature Reviews Disease Primers, 3(17050), 1-24. https://doi.org/10.1038/nrdp.2017.50
   PubMedGoogle Scholar
• Qing, X., Lee, X. Y., De Raeymaecker, J., Tame, J. R., Zhang, K. Y., De Maeyer, M., & Voet, A. (2014). Pharmacophore modeling: Advances, limitations, and current utility in drug discovery. Journal of Receptor, Ligand and Channel Research, 7, 81–92. https://doi.org/10.2147/JRLCR.S46843
   Google Scholar
• Rahman, S. M., Atikullah, M., Islam, M., Mohaimenul, M., Ahammad, F., Saha, B., & Rahman, M. (2019). Anti-inflammatory, antinociceptive and antidiarrhoeal activities of methanol and ethyl acetate extract of Hemigraphis alternata leaves in mice. Clinical Phytoscience, 5(1), 1–13. https://doi.org/10.1186/s40816-019-0110-6
   Google Scholar
• Rask, T. S., Hansen, D. A., Theander, T. G., Gorm Pedersen, A., & Lavstsen, T. (2010). Plasmodium falciparum erythrocyte membrane protein 1 diversity in seven genomes–divide and conquer. PLoS Computational Biology, 6(9), e1000933. https://doi.org/10.1371/journal.pcbi.1000933
   PubMed Web of Science ®Google Scholar
• Roy, K., Das, R. N., Ambure, P., & Aher, R. B. (2016). Be aware of error measures. Further studies on validation of predictive QSAR models. Chemometrics and Intelligent Laboratory Systems, 152, 18–33. https://doi.org/10.1016/j.chemolab.2016.01.008
   Web of Science ®Google Scholar
• Saeed, M., Saeed, A., Alam, M. J., & Alreshidi, M. (2020). Identification of persuasive antiviral natural compounds for COVID-19 by targeting endoribonuclease NSP15: A structural-bioinformatics approach. Molecules, 25(23), 5657. https://doi.org/10.3390/molecules25235657
   PubMed Web of Science ®Google Scholar
• Salentin, S., Haupt, V. J., Daminelli, S., & Schroeder, M. (2014). Polypharmacology rescored: Protein–ligand interaction profiles for remote binding site similarity assessment. Progress in Biophysics and Molecular Biology, 116(2-3), 174–186. https://doi.org/10.1016/j.pbiomolbio.2014.05.006
   PubMed Web of Science ®Google Scholar
• Samad, A., Ahammad, F., Nain, Z., Alam, R., Imon, R. R., Hasan, M., & Rahman, M. S. (2022). Designing a multi-epitope vaccine against SARS-CoV-2: An immunoinformatics approach. Journal of Biomolecular Structure and Dynamics, 40(1), 14–30. https://doi.org/10.1080/07391102.2020.1792347
   PubMed Web of Science ®Google Scholar
• Sander, T., Freyss, J., von Korff, M., & Rufener, C. (2015). DataWarrior: An open-source program for chemistry aware data visualization and analysis. Journal of Chemical Information and Modeling, 55(2), 460–473. https://doi.org/10.1021/ci500588j
   PubMed Web of Science ®Google Scholar
• Sawada, T., Fedorov, D. G., & Kitaura, K. (2010). Role of the key mutation in the selective binding of avian and human influenza hemagglutinin to sialosides revealed by quantum-mechanical calculations. Journal of the American Chemical Society, 132(47), 16862–16872. https://doi.org/10.1021/ja105051e
   PubMed Web of Science ®Google Scholar
• Schaller, D., Šribar, D., Noonan, T., Deng, L., Nguyen, T. N., Pach, S., Machalz, D., Bermudez, M., & Wolber, G. (2020). Next generation 3D pharmacophore modeling. Wiley Interdisciplinary Reviews: Computational Molecular Science, 10(4), e1468. https://doi.org/10.1002/wcms.1468
   Web of Science ®Google Scholar
• Schiebel, J., Gaspari, R., Wulsdorf, T., Ngo, K., Sohn, C., Schrader, T. E., Cavalli, A., Ostermann, A., Heine, A., & Klebe, G. (2018). Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nature Communications, 9(1), 1–15. https://doi.org/10.1038/s41467-018-05769-2
   PubMedGoogle Scholar
• Seydel, K. B., Kampondeni, S. D., Valim, C., Potchen, M. J., Milner, D. A., Muwalo, F. W., Birbeck, G. L., Bradley, W. G., Fox, L. L., Glover, S. J., Hammond, C. A., Heyderman, R. S., Chilingulo, C. A., Molyneux, M. E., & Taylor, T. E. (2015). Brain swelling and death in children with cerebral malaria. The New England Journal of Medicine, 372(12), 1126–1137. https://doi.org/10.1056/NEJMoa1400116
   PubMed Web of Science ®Google Scholar
• Sliwoski, G., Kothiwale, S., Meiler, J., & Lowe, E. W. (2014). Computational methods in drug discovery. Pharmacological Reviews, 66(1), 334–395. https://doi.org/10.1124/pr.112.007336
   PubMed Web of Science ®Google Scholar
• Subramaniam, G., Yew, X. Y., & Sivasamugham, L. A. (2020). Antibacterial activity of Cymbopogon citratus against clinically important bacteria. South African Journal of Chemical Engineering, 34, 26–30. https://doi.org/10.1016/j.sajce.2020.05.010
   Google Scholar
• Swift, R. P., Rajaram, K., Elahi, R., Liu, H. B., & Prigge, S. T. (2022). Roles of ferredoxin-dependent proteins in the apicoplast of Plasmodium falciparum parasites. Mbio, 13(1), e03023–21. https://doi.org/10.1128/mbio.03023-21
   Web of Science ®Google Scholar
• Tchoumbougnang, F., Zollo, P. A., Dagne, E., & Mekonnen, Y. (2005). In vivo antimalarial activity of essential oils from Cymbopogon citratus and Ocimum gratissimum on mice infected with Plasmodium berghei. Planta Medica, 71(01), 20–23. https://doi.org/10.1055/s-2005-837745
   PubMedGoogle Scholar
• Thu, A. M., Phyo, A. P., Landier, J., Parker, D. M., & Nosten, F. H. (2017). Combating multidrug‐resistant Plasmodium falciparum malaria. The FEBS Journal, 284(16), 2569–2578. https://doi.org/10.1111/febs.14127
   PubMed Web of Science ®Google Scholar
• Triglia, T., & Cowman, A. F. (1999). The mechanism of resistance to sulfa drugs in Plasmodium falciparum. Drug Resistance Updates, 2(1), 15–19. https://doi.org/10.1054/drup.1998.0060
   PubMed Web of Science ®Google Scholar
• Tu, Y. (2011). The discovery of artemisinin (qinghaosu) and gifts from Chinese medicine. Nature Medicine, 17(10), 1217–1220. https://doi.org/10.1038/nm.2471
   PubMed Web of Science ®Google Scholar
• Turner, L., Lavstsen, T., Berger, S. S., Wang, C. W., Petersen, J. E., Avril, M., Brazier, A. J., Freeth, J., Jespersen, J. S., Nielsen, M. A., & Magistrado, P. (2013). Severe malaria is associated with parasite binding to endothelial protein C receptor. Nature, 498(7455), 502–505. https://doi.org/10.1038/nature12216
   PubMed Web of Science ®Google Scholar
• Uwimana, A., Legrand, E., Stokes, B. H., Ndikumana, J. L. M., Warsame, M., Umulisa, N., Ngamije, D., Munyaneza, T., Mazarati, J. B., Munguti, K., & Campagne, P. (2020). Emergence and clonal expansion of in vitro artemisinin-resistant Plasmodium falciparum kelch13 R561H mutant parasites in Rwanda. Nature Medicine, 26(10), 1602–1608. https://doi.org/10.1038/s41591-020-1005-2
   PubMed Web of Science ®Google Scholar
• Veber, D. F., Johnson, S. R., Cheng, H. Y., Smith, B. R., Ward, K. W., & Kopple, K. D. (2002). Molecular properties that influence the oral bioavailability of drug candidates. Journal of Medicinal Chemistry, 45(12), 2615–2623. https://doi.org/10.1021/jm020017n
   PubMed Web of Science ®Google Scholar
• Vijay, R., Drisya, V. M., Selta, D. R. F., Rathi, M. A., Krishnan, V. G., Alkhalifah, D. H. M., & Hozzein, W. N. (2022). Synthesis and characterization of silver nanomaterial from aqueous extract of Commelina forskaolii and its potential antimicrobial activity against Gram negative pathogens. Journal of King Saud University-Science, 35, 102373. https://doi.org/10.1016/j.jksus.2022.102373
   Web of Science ®Google Scholar
• Vora, J., Patel, S., Athar, M., Sinha, S., Chhabria, M. T., Jha, P. C., & Shrivastava, N. (2019). Pharmacophore modeling, molecular docking and molecular dynamics simulation for screening and identifying anti-dengue phytocompounds. Journal of Biomolecular Structure and Dynamics, 38(6), 1726–1740. https://doi.org/10.1080/07391102.2019.1615002
   PubMed Web of Science ®Google Scholar
• Wang, Y., Liu, H., Fan, Y., Chen, X., Yang, Y., Zhu, L., Zhao, J., Chen, Y., & Zhang, Y. (2019). In silico prediction of human intravenous pharmacokinetic parameters with improved accuracy. Journal of Chemical Information and Modeling, 59(9), 3968–3980. https://doi.org/10.1021/acs.jcim.9b00300
   PubMed Web of Science ®Google Scholar
• Wassmer, S. C., & Grau, G. E. R. (2017). Severe malaria: What’s new on the pathogenesis front? International Journal for Parasitology, 47(2-3), 145–152. https://doi.org/10.1016/j.ijpara.2016.08.002
   PubMed Web of Science ®Google Scholar
• Wellems, T. E., & Plowe, C. V. (2001). Chloroquine-resistant malaria. The Journal of Infectious Diseases, 184(6), 770–776. https://doi.org/10.1086/322858
   PubMed Web of Science ®Google Scholar
• Wells, T. N. (2011). Natural products as starting points for future anti-malarial therapies: Going back to our roots? Malaria Journal, 10(1), 1–12. https://doi.org/10.1186/1475-2875-10-S1-S3
   PubMedGoogle Scholar
• White, N. J., Pukrittayakamee, S., Hien, T. T., Faiz, M. A., Mokuolu, O. A., & Dondorp, A. M. (2014). Malaria. Lancet, 383(9918), 723–735. https://doi.org/10.1016/S0140-6736(13)60024-0
   PubMed Web of Science ®Google Scholar
• Wilde, M. L., Triglia, T., Marapana, D., Thompson, J. K., Kouzmitchev, A. A., Bullen, H. E., Gilson, P. R., Cowman, A. F., & Tonkin, C. J. (2019). Protein kinase A is essential for invasion of Plasmodium falciparum into human erythrocytes. MBio, 10(5), e01972-19. https://doi.org/10.1128/mBio.01972-19
   PubMed Web of Science ®Google Scholar
• World Health Organization (WHO). (2021a). WHO Recommends Groundbreaking Malaria Vaccine for Children at Risk. WHO. www.who.int.
   Google Scholar
• World Health Organization (WHO). (2021b). Global Technical Strategy for Malaria 2016–2030. WHO Press. www.who.int.
   Google Scholar
• World Health Organization (WHO). (2022). World Malaria Report, 2022. WHO Press. www.who.int.
   Google Scholar
• Wu, Y. I. M. I. N., Kirkman, L. A., & Wellems, T. E. (1996). Transformation of Plasmodium falciparum malaria parasites by homologous integration of plasmids that confer resistance to pyrimethamine. Proceedings of the National Academy of Sciences, 93(3), 1130–1134. https://doi.org/10.1073/pnas.93.3.1130
   PubMed Web of Science ®Google Scholar
• Yadav, D. K., & Khan, F. (2013). QSAR, docking and ADMET studies of camptothecin derivatives as inhibitors of DNA topoisomerase‐I. Journal of Chemometrics, 27(1-2), 21–33. https://doi.org/10.1002/cem.2488
   Web of Science ®Google Scholar
• Yadav, D. K., Kalani, K., Khan, F., & Srivastava, S. K. (2013). QSAR and docking based semi-synthesis and in vitro evaluation of 18 β-glycyrrhetinic acid derivatives against human lung cancer cell line A-549. Medicinal Chemistry, 9(8), 1073–1084. https://doi.org/10.2174/1573406411309080009
   PubMed Web of Science ®Google Scholar
• Yousefinejad, S., Mahboubifar, M., & Eskandari, R. (2019). Quantitative structure–activity relationship to predict the anti-malarial activity in a set of new imidazolopiperazines based on artificial neural networks. Malaria Journal, 18(1), 1–17. https://doi.org/10.1186/s12936-019-2941-5
   PubMed Web of Science ®Google Scholar