{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T10:38:42Z","timestamp":1792147122651,"version":"4.4.0"},"reference-count":47,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2024,4,23]],"date-time":"2024-04-23T00:00:00Z","timestamp":1713830400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The burden of human schistosomiasis, a known but neglected tropical disease in Sub-Saharan Africa, has been worrisome in recent years. It is becoming increasingly difficult to tackle schistosomiasis with praziquantel, a drug known to be effective against all Schistosoma species, due to reports of reduced efficacy and resistance. Therefore, this study seeks to investigate the antischistosomal potential of phytochemicals from Azadirachta indica against proteins that have been implicated as druggable targets for the treatment of schistosomiasis using computational techniques. In this study, sixty-three (63) previously isolated and characterized phytochemicals from A. indica were identified from the literature and retrieved from the PubChem database. In silico screening was conducted to assess the inhibitory potential of these phytochemicals against three receptors (Schistosoma mansoni Thioredoxin glutathione reductase, dihydroorotate dehydrogenase, and Arginase) that may serve as therapeutic targets for schistosomiasis treatment. Molecular docking, ADMET prediction, ligand interaction, MMGBSA, and molecular dynamics simulation of the hit compounds were conducted using the Schrodinger molecular drug discovery suite. The results show that Andrographolide possesses a satisfactory pharmacokinetic profile, does not violate the Lipinski rule of five, binds with favourable affinity with the receptors, and interacts with key amino acids at the active site. Importantly, its interaction with dihydroorotate dehydrogenase, an enzyme responsible for the catalysis of the de novo pyrimidine nucleotide biosynthetic pathway rate-limiting step, shows a glide score and MMGBSA of \u221210.19 and \u221245.75 Kcal\/mol, respectively. In addition, the MD simulation shows its stability at the active site of the receptor. Overall, this study revealed that Andrographolide from Azadirachta indica could serve as a potential lead compound for the development of an anti-schistosomal drug.<\/jats:p>","DOI":"10.3390\/molecules29091909","type":"journal-article","created":{"date-parts":[[2024,4,23]],"date-time":"2024-04-23T08:08:27Z","timestamp":1713859707000},"page":"1909","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["In Silico Comparison of Bioactive Compounds Characterized from Azadirachta indica with an FDA-Approved Drug against Schistosomal Agents: New Insight into Schistosomiasis Treatment"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2165-7936","authenticated-orcid":false,"given":"Babatunji Emmanuel","family":"Oyinloye","sequence":"first","affiliation":[{"name":"Phytomedicine, Biochemical Toxicology and Biotechnology Research Laboratories, Department of Biochemistry, College of Sciences, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria"},{"name":"Biotechnology and Structural Biology (BSB) Group, Department of Biochemistry and Microbiology, University of Zululand, KwaDlangezwa 3886, South Africa"},{"name":"Institute of Drug Research and Development, S.E. Bogoro Center, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"David Ezekiel","family":"Shamaki","sequence":"additional","affiliation":[{"name":"Phytomedicine, Biochemical Toxicology and Biotechnology Research Laboratories, Department of Biochemistry, College of Sciences, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria"},{"name":"Biotechnology and Structural Biology (BSB) Group, Department of Biochemistry and Microbiology, University of Zululand, KwaDlangezwa 3886, South Africa"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9258-3095","authenticated-orcid":false,"given":"Emmanuel Ayodeji","family":"Agbebi","sequence":"additional","affiliation":[{"name":"Institute of Drug Research and Development, S.E. Bogoro Center, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria"},{"name":"Department of Pharmacognosy and Natural Products, College of Pharmacy, Afe Babalola University, Ado-Ekiti 360001, Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4866-8467","authenticated-orcid":false,"given":"Sunday Amos","family":"Onikanni","sequence":"additional","affiliation":[{"name":"Phytomedicine, Biochemical Toxicology and Biotechnology Research Laboratories, Department of Biochemistry, College of Sciences, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria"},{"name":"College of Medicine, Graduate Institute of Biomedical Sciences, China Medical University, Taichung 40402, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chukwudi Sunday","family":"Ubah","sequence":"additional","affiliation":[{"name":"Department of Epidemiology and Biostatistics, College of Public Health, Temple University, Philadelphia, PA 19121, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0879-344X","authenticated-orcid":false,"given":"Raphael Taiwo","family":"Aruleba","sequence":"additional","affiliation":[{"name":"Department of Physiology, East Carolina University, Greenville, NC 27834, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5794-8447","authenticated-orcid":false,"given":"Tran Nhat Phong","family":"Dao","sequence":"additional","affiliation":[{"name":"Graduate Institute of Integrated Medicine, College of Chinese Medicine, China Medical University, Taichung 40402, Taiwan"},{"name":"Department of Traditional Medicine, Can Tho University of Medicine and Pharmacy, Can Tho 900000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5445-4209","authenticated-orcid":false,"given":"Olutunmise Victoria","family":"Owolabi","sequence":"additional","affiliation":[{"name":"Medical Biochemistry Unit, College of Medicine and Health Sciences, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Olajumoke Tolulope","family":"Idowu","sequence":"additional","affiliation":[{"name":"Industrial Chemistry Unit, Department of Chemical Sciences, College of Sciences, Afe Babalola University, Ado-Ekiti 360001, Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Makhosazana Siduduzile","family":"Mathenjwa-Goqo","sequence":"additional","affiliation":[{"name":"Biotechnology and Structural Biology (BSB) Group, Department of Biochemistry and Microbiology, University of Zululand, KwaDlangezwa 3886, South Africa"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3896-8207","authenticated-orcid":false,"given":"Deborah Tolulope","family":"Esan","sequence":"additional","affiliation":[{"name":"Faculty of Nursing Sciences, College of Health Sciences, Bowen University, Iwo 232102, Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Basiru Olaitan","family":"Ajiboye","sequence":"additional","affiliation":[{"name":"Institute of Drug Research and Development, S.E. Bogoro Center, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria"},{"name":"Phytomedicine and Molecular Toxicology Research Laboratory, Department of Biochemistry, Federal University Oye-Ekiti, Oye-Ekiti 371104, Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Olaposi Idowu","family":"Omotuyi","sequence":"additional","affiliation":[{"name":"Institute of Drug Research and Development, S.E. Bogoro Center, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria"},{"name":"Department of Pharmacology and Toxicology, College of Pharmacy, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,4,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2492","DOI":"10.3389\/fimmu.2018.02492","article-title":"Schistosoma \u201ceggs-iting\u201d the host: Granuloma formation and egg excretion","volume":"9","author":"Schwartz","year":"2018","journal-title":"Front. 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