{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T12:04:20Z","timestamp":1789646660291,"version":"4.0.0"},"reference-count":21,"publisher":"Ovid Technologies (Wolters Kluwer Health)","issue":"3","content-domain":{"domain":["lww.com","ovid.com"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,7]]},"abstract":"\n Background & objectives:<\/jats:title>\n \n The human blood parasite\n Leishmania donovani<\/jats:italic>\n causes visceral leishmaniasis or grayish discoloration of the skin (black fever\/kala-azar). Antitumor drugs such as daunorubicin and etoposide can help to treat such diseases. The computational approach is used to find a better interaction of drugs with the active site of the protein and help to design new drugs.\n <\/jats:p>\n <\/jats:sec>\n \n Methods:<\/jats:title>\n \n In this study, we have optimized two antitumor drugs, daunorubicin and etoposide. We studied frontier molecular orbitals, electrostatic potential (MEP) maps, and the natural bond order analysis of these anticancer drugs, followed by molecular docking with\n Leishmania donovani<\/jats:italic>\n protein.\n <\/jats:p>\n <\/jats:sec>\n \n Results:<\/jats:title>\n \n The three-dimensional structure of MapK from\n Leishmania donovani<\/jats:italic>\n is LDBPK-331470. Our computational calculations reveal that daunorubicin and etoposide drugs can have an affinity with MapK from\n Leishmania donovani<\/jats:italic>\n .\n <\/jats:p>\n <\/jats:sec>\n \n Interpretation & conclusion:<\/jats:title>\n \n Our study predicted that both daunorubicin and etoposide could have a similar affinity with the protein (UvrD)\n Leishmania donovani<\/jats:italic>\n .\n <\/jats:p>\n <\/jats:sec>","DOI":"10.4103\/jvbd.jvbd_174_23","type":"journal-article","created":{"date-parts":[[2024,1,30]],"date-time":"2024-01-30T03:00:38Z","timestamp":1706583638000},"page":"369-375","update-policy":"https:\/\/doi.org\/10.1097\/lww.0000000000001000","source":"Crossref","is-referenced-by-count":2,"title":["Molecular docking of daunorubicin and etoposide drugs against Leishmania donovani: A theoretical study"],"prefix":"10.4103","volume":"61","author":[{"given":"Afnan Mohammed","family":"Shakoori","sequence":"first","affiliation":[{"name":"Department of Clinical Laboratory Sciences, Faculty of Applied Medical Sciences, Umm Al-Qura University, Makkah, Kingdom of Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fatemah","family":"Alhakami","sequence":"additional","affiliation":[{"name":"Genetics and Human Genetics, Department of Medical Laboratory Technology, College of Applied Medical Sciences, Jazan University, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ghadir","family":"Sindi","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Sciences, Faculty of Applied Medical Sciences, Umm Al-Qura University, Makkah, Kingdom of Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Areej Yahya","family":"Alyahyawi","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Saud Bin Abdulaziz University for Health Sciences, Jeddah, Saudi Arabia"},{"name":"King Abdullah International Medical Research Center, Jeddah, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rasha Abdullah","family":"Alhazzaa","sequence":"additional","affiliation":[{"name":"Basic Sciences Department, College of Science and Health Professions, King Saud bin Abdulaziz University for Health Sciences, Riyadh, Kingdom of Saudi Arabia"},{"name":"King Abdullah International Medical Research Center, Riyadh, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"276","published-online":{"date-parts":[[2024,9,21]]},"reference":[{"key":"R1-20240921","first-page":"1","article-title":"Leishmaniasis: a review","author":"Torres-Guerrero","year":"2005","journal-title":"F1000Res"},{"issue":"3","key":"R2-20240921","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1016\/S0035-9203(01)90223-8","article-title":"The increase in risk factors for leishmaniasis worldwide","volume":"95","author":"Desjeux","year":"2001","journal-title":"Trans R Soc Trop Med Hyg."},{"key":"R3-20240921","first-page":"1","article-title":"High-risk spatiotemporal patterns of cutaneous leishmaniasis: a nationwide study in Iran from 2011 to 2020","volume":"49","author":"Firouraghi","year":"2023","journal-title":"Infect Di Poverty"},{"key":"R4-20240921","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1038\/s41598-023-28139-5","article-title":"Epidemiological, clinical and hematological profiles of visceral leishmaniasis among patients visiting Tefera Hailu Memorial Hospital, Northeast Ethiopia: a 4 year retrospective study","volume":"13","author":"Debash","year":"2023","journal-title":"Sci Rep"},{"key":"R5-20240921","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1016\/j.pt.2005.11.004","article-title":"Risk factors in the spread of leishmaniases: towards integrated monitoring?","volume":"22","author":"Dujardin","year":"2006","journal-title":"Trends Parasitol"},{"key":"R6-20240921","first-page":"1","article-title":"Epidemiological features and spatial-temporal clustering of visceral leishmaniasis in mainland China from 2019 to 2021","author":"Li","year":"2022","journal-title":"Front Microbiol"},{"key":"R7-20240921","doi-asserted-by":"crossref","first-page":"7292","DOI":"10.1021\/bi9729099","article-title":"Pre-steady-state analysis of ATP hydrolysis by Saccharomyces cerevisiae DNA topoisomerase II. 1. 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