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首页> 外文期刊>Journal of Clinical and Diagnostic Research >In silico Prediction of Anti-plasmodial Activity of Spices: Targeting Malarial Proteases
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In silico Prediction of Anti-plasmodial Activity of Spices: Targeting Malarial Proteases

机译：香料的抗疟原虫活性的计算机模拟预测：靶向疟疾蛋白酶

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Malaria, a tropical disease, caused by Plasmodium is curable; still, the burden of malaria infection exists in third world countries. India, particularly among the South-East Asian region, has the maximum mortality rate. The parasites have developed resistance against antimalarial drugs. Alternatively, plants are the most important and ancient source of the drug and spices, in particular, are being used to treat various ailments.Aim: To identify the effect of common Indian spices in targeting malarial proteases.Materials and Methods: A bioinformatics approach was used to target malarial proteases which exhibit an important role in the erythrocytic cycle of the pathogen by degrading Haemoglobin. Proteases, in particular, Falcipain and Plasmepsin were used to perform docking studies to identify potent molecule for inhibition of malarial progression. Data were collected in the form of structural files from PDB (for protein) and PubChem (for ligands). The Protein structures and ligands were prepared and molecular docking had been done to predict interactions.Results: All the eighteen compounds used in study have shown quite a good affinity with target proteins in the terms of energy (negative binding energy). However, comparatively, interactions of falcipain 2 with thymol and gingerol were almost three times lower than other ligand. Except these, energy ranges were in between 30-40 kilo Joule in negative. Strongest interactions were found in between Plasmepsin 4-piperamide and plasmepsin 2-gingerol. Also, it was found that gingerol was most potent bioactive molecule interacting with almost all proteins as predicted by docking studies.Conclusion: Plasmepsin 2 and Plasmepsin 4 with gingerol and piperamide with highest cdocker energy might indicate the potential of molecules in targeting these proteases. Also, Gingerol was found to be most potent in interacting with malarial proteases.
机译：由疟原虫引起的热带疾病疟疾是可以治愈的;仍然，第三世界国家仍然存在疟疾感染的负担。印度，尤其是东南亚地区，死亡率最高。寄生虫对抗疟药产生了抗药性。或者，植物是最重要和最古老的药物来源，尤其是香料被用于治疗各种疾病。目的：确定普通印度香料在靶向疟疾蛋白酶中的作用。材料和方法：采用生物信息学方法靶向疟疾蛋白酶，该蛋白酶通过降解血红蛋白在病原体的红细胞循环中发挥重要作用。蛋白酶，特别是Falcipain和Plasmepsin被用于进行对接研究，以鉴定抑制疟疾进程的有效分子。从PDB（用于蛋白质）和PubChem（用于配体）以结构文件的形式收集数据。制备了蛋白质的结构和配体，并进行了分子对接以预测相互作用。结果：研究中使用的所有18种化合物在能量（负结合能）方面均表现出与靶蛋白的良好亲和力。但是，相比之下，恶性激素2与百里酚和生姜酚的相互作用几乎是其他配体的三倍。除此之外，负能量范围在30-40千克焦耳之间。在溶血素4-哌酰胺和溶血素2-甘油之间发现了最强的相互作用。而且，还发现对接研究预测姜醇是与几乎所有蛋白质相互作用的最有效的生物活性分子。蛋白酶。另外，发现姜醇在与疟疾蛋白酶的相互作用中最有效。

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