{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T18:04:54Z","timestamp":1792087494941,"version":"4.4.0"},"reference-count":69,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2025,5,28]],"date-time":"2025-05-28T00:00:00Z","timestamp":1748390400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,5,28]],"date-time":"2025-05-28T00:00:00Z","timestamp":1748390400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2025,9]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    We evaluated 4,512 natural products from natural product library from Central African medicinal plants for drug discovery and South African natural compounds database libraries for the identification of potential\n                    <jats:italic>Plasmodium falciparum<\/jats:italic>\n                    L\u2010lactate dehydrogenase inhibitors considering the virtual screening process. Extra precision virtual screening enabled the ranking of the top hundred hit molecules based on their docking properties. The selected hits were further shortened based on docking and molecular mechanics\u2010generalized born surface area parameters in comparison with the reference. As a result, four hits were chosen:\n                    <jats:bold>Mol1<\/jats:bold>\n                    ,\n                    <jats:bold>Mol2<\/jats:bold>\n                    ,\n                    <jats:bold>Mol3<\/jats:bold>\n                    , and\n                    <jats:bold>Mol4<\/jats:bold>\n                    , all of them from the chalcone and quinone families. These molecules showed good predicted absorption, distribution, metabolism, and excretion, and toxicity properties. Finally, the molecular dynamics simulation results showed that the three chalcones,\n                    <jats:bold>Mol1\u20104<\/jats:bold>\n                    , formed an H\u2010bond, hydrophobic interaction with key amino acids in the active site. This in silico study suggests that the chalcone compounds could serve as a potential source for developing new effective antimalarial drugs to combat malaria. Further in vitro or in vivo studies might be conducted to determine their actual effectiveness.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202501004","type":"journal-article","created":{"date-parts":[[2025,4,28]],"date-time":"2025-04-28T04:18:55Z","timestamp":1745813935000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Identification of Potential Inhibitors of\n                    <i>Plasmodium falciparum<\/i>\n                    L\u2010lactate Dehydrogenase From Selected African Compound Libraries: Virtual Screening, Molecular Mechanics\u2010Generalized Born Surface Area, and Molecular Dynamics Studies"],"prefix":"10.1002","volume":"22","author":[{"given":"Maraf","family":"Mbah Bake","sequence":"first","affiliation":[{"name":"Faculty of Science, Physical and Theoretical Chemistry Unit, Laboratory of Applied Physical and Analytical Chemistry University of Yaound\u00e9 I  Yaounde Cameroon"},{"name":"Department of Chemistry, Computational Chemistry Laboratory Higher Teacher Training College University of Yaound\u00e9 I  Yaounde Cameroon"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hans Merlin","family":"Tsahnang Fofack","sequence":"additional","affiliation":[{"name":"Facult\u00e9 des Sciences, Laboratoire Optique et Applications, Centre de Physique Atomique Mol\u00e9culaire et Optique Quantique Universit\u00e9 de Douala  Douala Cameroon"},{"name":"Faculty of Science, Department of Chemistry, Analytical, Structural and Materials Chemistry Laboratory University of Douala  Douala Cameroon"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jo\u00eblle Nadia","family":"Nouping Fekoua","sequence":"additional","affiliation":[{"name":"Faculty of Science, Physical and Theoretical Chemistry Unit, Laboratory of Applied Physical and Analytical Chemistry University of Yaound\u00e9 I  Yaounde Cameroon"},{"name":"Department of Chemistry, Computational Chemistry Laboratory Higher Teacher Training College University of Yaound\u00e9 I  Yaounde Cameroon"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fidele","family":"Ntie\u2010Kang","sequence":"additional","affiliation":[{"name":"Center for Drug Discovery &amp; Department of Chemistry, Faculty of Science University of Buea  Buea Cameroon"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Daniel","family":"Pierre Vercauteren","sequence":"additional","affiliation":[{"name":"D\u00e9partement de chimie, Namur Institute of Structured Matter (NISM), Namur Research Institute for Life Sciences (Narilis), NAmur MEdicine &amp; Drug Innovation Center (NAMEDIC) Universit\u00e9 de Namur  Namur Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ibrahim","family":"Mbouombouo Ndassa","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Computational Chemistry Laboratory Higher Teacher Training College University of Yaound\u00e9 I  Yaounde Cameroon"},{"name":"Faculty of Science, Department of Applied Chemistry University of Ebolowa  Ebolowa Cameroon"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haydar A.","family":"Mohammad\u2010Salim","sequence":"additional","affiliation":[{"name":"TCCG Lab, Scientific Research Center, University of Zakho  Zakho Iraq"},{"name":"Department of Chemistry College of Science, University of Zakho  Zakho Iraq"},{"name":"Department of Physical Chemistry, Pharmacy Faculty University of Valencia  Valencia Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jesus Vicente","family":"de Juli\u00e1n\u2010Ortiz","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry, Pharmacy Faculty University of Valencia  Valencia Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,5,28]]},"reference":[{"key":"e_1_2_16_2_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.ppat.1008063"},{"key":"e_1_2_16_3_1","unstructured":"World Health Organization.World Malaria Report.2022 https:\/\/www.who.int\/teams\/globalmalaria\u2010programme\/reports."},{"key":"e_1_2_16_4_1","unstructured":"The Global Fund.2022 https:\/\/www.theglobalfund.org\/en\/."},{"key":"e_1_2_16_5_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12098-017-2332-2"},{"key":"e_1_2_16_6_1","doi-asserted-by":"publisher","DOI":"10.1001\/jama.2021.21468"},{"key":"e_1_2_16_7_1","doi-asserted-by":"publisher","DOI":"10.1177\/0885066609356052"},{"key":"e_1_2_16_8_1","doi-asserted-by":"publisher","DOI":"10.1128\/CMR.00074-12"},{"key":"e_1_2_16_9_1","doi-asserted-by":"publisher","DOI":"10.1186\/1475-2875-11-14"},{"key":"e_1_2_16_10_1","first-page":"335","article-title":"Analysing the Essential Proteins Set of Plasmodium falciparum PF3D7 for Novel Drug Targets Identification Against Malaria","author":"Fawad A.","year":"2021","journal-title":"Malaria Journal"},{"key":"e_1_2_16_11_1","doi-asserted-by":"publisher","DOI":"10.1038\/nmicrobiol.2017.17"},{"key":"e_1_2_16_12_1","doi-asserted-by":"publisher","DOI":"10.4269\/ajtmh.1993.48.739"},{"key":"e_1_2_16_13_1","doi-asserted-by":"publisher","DOI":"10.1038\/nsb1196-912"},{"key":"e_1_2_16_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-6851(97)00140-0"},{"key":"e_1_2_16_15_1","volume-title":"Guide Pratique Des Analyses M\u00e9dicales","author":"Pascal Dieusaert","year":"2009"},{"key":"e_1_2_16_16_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules24193601"},{"key":"e_1_2_16_17_1","unstructured":"World Health Organization (WHO).World Malaria Report 2023.2023 https:\/\/www.who.int\/publications\/i\/item\/9789240078142."},{"key":"e_1_2_16_18_1","unstructured":"The Global Fund to Fight AIDS Tuberculosis and Malaria.Malaria Prevention and Treatment Programs.2023 https:\/\/www.theglobalfund.org\/en\/malaria\/."},{"key":"e_1_2_16_19_1","first-page":"648","article-title":"Implementation and Continued Validation of the Malaria Plasmodium falciparum Lactate Dehydrogenase\u2010Based Colorimetric Assay for Use in Antiplasmodial Drug Screening","author":"Patrick V.","year":"2022","journal-title":"Journal of Analytical Biochemistry"},{"key":"e_1_2_16_20_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11030-018-9885-5"},{"key":"e_1_2_16_21_1","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2018.1540362"},{"key":"e_1_2_16_22_1","doi-asserted-by":"publisher","DOI":"10.1111\/jcmm.17940"},{"issue":"4","key":"e_1_2_16_23_1","first-page":"1062","article-title":"Bioactivity\u2010Guided Isolation of Ursolic Acid as the Major Cytotoxic Component of Pyrus pashia with Tyrosinase Inhibitory Potential","volume":"86","author":"Eram H.","year":"2023","journal-title":"Journal of Natural Products"},{"key":"e_1_2_16_24_1","doi-asserted-by":"publisher","DOI":"10.1201\/9781003455424-14"},{"key":"e_1_2_16_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2018.12.007"},{"key":"e_1_2_16_26_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00478-9"},{"issue":"12","key":"e_1_2_16_27_1","first-page":"4327","article-title":"Inhibition of Plasmodium falciparum Lactate Dehydrogenase by FX11: A Novel Approach to Malaria Therapy","volume":"54","author":"Cane D. 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