Abstract：
In the field of medicinal chemistry, the concept of pharmacophore refers to the specific region of a molecule that possesses essential structural and chemical characteristics for binding to a receptor and eliciting biological activity. Understanding the pharmacophore is crucial for drug research and development, as it allows the design of new drugs. Malaria, a widespread disease, is commonly treated with chloroquine and artemisinin, but the emergence of parasite resistance limits their effectiveness. This study aims to explore computer simulations to discover a specific pharmacophore for Malaria, providing new alternatives for its treatment. A literature review was conducted, encompassing articles proposing a pharmacophore for Malaria, gathered from the \"Web of Science\" database, with a focus on recent publications to ensure up-to-date analysis. The selected articles employed diverse methods, including ligand-based and structurebased approaches, integrating molecular structure and biological activity data to yield comprehensive analyses. Affinity evaluation between the proposed pharmacophore and the target receptor involved calculating free energy to quantify their interaction. Multiple linear regression was commonly utilized, though it is sensitive to multicollinearity issues. Another recurrent methodology was the use of the Schrödinger package, employing tools such as the Phase module and the OPLS force field for interaction analysis. Pharmacophore model proposition allows threedimensional representations guiding the synthesis and design of new biologically active compounds, offering a promising avenue for discovering therapeutic agents to combat Malaria.
摘要：
在药物化学领域，药效团的概念是指具有与受体结合并引发生物活性的基本结构和化学特性的分子的特定区域。了解药效团对于药物研究和开发至关重要，因为它允许设计新药。疟疾,一种广泛的疾病，通常用氯喹和青蒿素治疗，但是寄生虫抗性的出现限制了它们的有效性。本研究旨在探索计算机模拟，以发现疟疾的特定药效团，为其治疗提供新的替代方案。进行了文献综述，包括提出疟疾药效团的文章，从“WebofScience”数据库中收集，重点关注最近的出版物，以确保最新的分析。选定的文章采用了不同的方法，包括基于配体和基于结构的方法，整合分子结构和生物活性数据以进行全面分析。所提出的药效团和靶受体之间的亲和力评估涉及计算自由能以量化它们的相互作用。多元线性回归是常用的，尽管它对多重共线性问题很敏感。另一种反复出现的方法是使用薛定谔包，采用相位模块和OPLS力场等工具进行相互作用分析。药效团模型命题允许三维表示指导新的生物活性化合物的合成和设计，为发现对抗疟疾的治疗剂提供了一个有希望的途径。
