Molecular docking of daunorubicin and etoposide drugs against Leishmania donovani : A theoretical study.

IF 0.8 4区医学 Q4 INFECTIOUS DISEASES

Journal of Vector Borne Diseases Pub Date : 2024-07-01 Epub Date: 2024-09-21 DOI:10.4103/JVBD.JVBD_174_23

Afnan Mohammed Shakoori, Fatemah Alhakami, Ghadir Sindi, Areej Yahya Alyahyawi, Rasha Abdullah Alhazzaa

{"title":"Molecular docking of daunorubicin and etoposide drugs against Leishmania donovani : A theoretical study.","authors":"Afnan Mohammed Shakoori, Fatemah Alhakami, Ghadir Sindi, Areej Yahya Alyahyawi, Rasha Abdullah Alhazzaa","doi":"10.4103/JVBD.JVBD_174_23","DOIUrl":null,"url":null,"abstract":"Background objectives: The human blood parasite Leishmania donovani 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.Methods: 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 Leishmania donovani protein.Results: The three-dimensional structure of MapK from Leishmania donovani is LDBPK-331470. Our computational calculations reveal that daunorubicin and etoposide drugs can have an affinity with MapK from Leishmania donovani .Interpretation conclusion: Our study predicted that both daunorubicin and etoposide could have a similar affinity with the protein (UvrD) Leishmania donovani .","PeriodicalId":17660,"journal":{"name":"Journal of Vector Borne Diseases","volume":" ","pages":"369-375"},"PeriodicalIF":0.8000,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Vector Borne Diseases","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.4103/JVBD.JVBD_174_23","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/9/21 0:00:00","PubModel":"Epub","JCR":"Q4","JCRName":"INFECTIOUS DISEASES","Score":null,"Total":0}

引用次数: 0

Abstract

Background objectives: The human blood parasite Leishmania donovani 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.

Methods: 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 Leishmania donovani protein.

Results: The three-dimensional structure of MapK from Leishmania donovani is LDBPK-331470. Our computational calculations reveal that daunorubicin and etoposide drugs can have an affinity with MapK from Leishmania donovani .

Interpretation conclusion: Our study predicted that both daunorubicin and etoposide could have a similar affinity with the protein (UvrD) Leishmania donovani .

查看原文本刊更多论文

多柔比星和依托泊苷抗利什曼原虫药物的分子对接：一项理论研究。

背景目标：人类血液寄生虫利什曼原虫（Leishmania donovani）会引起内脏利什曼病或皮肤灰白色变色（黑热病/卡拉扎尔病）。多柔比星和依托泊苷等抗肿瘤药物有助于治疗此类疾病。计算方法可用于寻找药物与蛋白质活性位点之间更好的相互作用，并有助于设计新药：在这项研究中，我们对两种抗肿瘤药物达乌鲁比星和依托泊苷进行了优化。我们还研究了这些抗癌药物的前沿分子轨道、静电位（MEP）图和自然键序分析，然后与利什曼原虫蛋白进行了分子对接：唐氏利什曼病蛋白 MapK 的晶体结构为 LDBPK-331470。我们的计算结果揭示了daunorubicin和etoposide药物能与唐氏利什曼原虫蛋白产生亲和力：我们的研究预测，daunorubicin 和 etoposide 都能与多诺万利什曼原虫蛋白（UvrD）具有相似的亲和力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Vector Borne Diseases INFECTIOUS DISEASES-PARASITOLOGY

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： National Institute of Malaria Research on behalf of Indian Council of Medical Research (ICMR) publishes the Journal of Vector Borne Diseases. This Journal was earlier published as the Indian Journal of Malariology, a peer reviewed and open access biomedical journal in the field of vector borne diseases. The Journal publishes review articles, original research articles, short research communications, case reports of prime importance, letters to the editor in the field of vector borne diseases and their control.