Malaria caused by genus Plasmodium, is a parasite which is the main health issue for humans and about half of the population were suffered. An every year, approximately 1.2–2.7 million people died due to malaria globally. Therefore to prevent the spreading of malaria from the glob novel active drugs with specific activities are necessary. The present study aimed to identify novel drug molecule together with the bioinformatic tools for the development of active malarial drugs. As the search for latest anti malarial compound was developed, this work determined six active blends from various drug databases which possess drug-like characteristics and presents a significant anti malarial actions in in-silico level. Compound ID 300238, 889, 76569, 87324, 45678, and Z185397112are a few of the ligands were got from the Toss lab, Maybridge, Cambridge, Life chem, Bitter, and Examine drug databases and docked against hexokinase 1 protein (PDB: 1CZA) with high throughput practical screening (HTVS) using Glide v6.6. Amid the 6 compounds, compound no: 300238 from Toss lab has the greatest docking score of −9.889 kcal/mol targeting 1CZA protein. The active sites of Hexokinase I of protein were determine by using superimposition of the destination and template structure showed similar structural folds and active sites which were decidedly conserved. The quality of hexokinase I protein was considered to be sterically stable where the protein was prepared by utilizing the software protein preparation execute in the Schrodinger suite. Prepared proteins were evaluated using SAVES and the studies of molecular dynamics of the hexokinase, and the GROMACS were performed for protein–ligand complex. The low HOMO-LUMO energy gaps of the compound verified the greater stability of the molecule. Here, the tested drug candidates have good absorption, distribution, metabolism, and excretion (ADME) properties which were established by using QikProp, version 3.4 of Schrodinger.

由疟原虫属引起的疟疾是一种寄生虫，它是人类主要的健康问题，约一半的人口遭受痛苦。全球每年约有120-270万人死于疟疾。因此，为了防止疟疾从全球传播，需要具有特定活性的新型活性药物。本研究旨在鉴定新型药物分子以及用于开发活性疟疾药物的生物信息学工具。随着对最新抗疟疾化合物的研究的开展，这项工作从各种药物数据库中确定了六种活性混合物，这些混合物具有类似药物的特征，并且在计算机内显示出显着的抗疟疾作用水平。化合物ID 300238、889、76569、87324、45678和Z185397112是从Toss实验室，Maybridge，Cambridge，Life chem，Bitter和Examine药物数据库中获得的一些配体，并与己糖激酶1蛋白（PDB：1CZA）对接使用Glide v6.6的高通量实际筛选（HTVS）。在这6种化合物中，来自Toss lab的化合物编号：300238的靶向1CZA蛋白的最大对接得分为-9.889 kcal / mol。蛋白质的己糖激酶I的活性位点是通过目的地的叠加确定的，模板结构显示出相似的结构折叠和活性位点，这些保守位点是保守的。通过使用Schrodinger套件中执行的蛋白质制备软件制备的蛋白质，己糖激酶I蛋白的质量在空间上是稳定的。使用SAVES对制备的蛋白质进行了评估，并对己糖激酶的分子动力学进行了研究，并对蛋白质-配体复合物进行了GROMACS。该化合物的低HOMO-LUMO能隙证明了该分子具有更高的稳定性。在这里，测试的候选药物具有良好的吸收，分布，代谢和排泄（ADME）特性，这些特性是通过使用Schrodinger的3.4版QikProp建立的。