Purposes

Cardiovascular diseases (CVDs) are the most prominent killer in the twenty-first century. The success of promising therapeutics for CVDs is challenging, as traditional treatments are not cost-effective or efficient in curing CVDs. Computer-aided drug design (CADD) has egressed as an effective means of formulating drugs to treat several diseases, and their applications have a promising role in day to day in drug discovery.

Methods

This review focuses on discussing the potential application of CADD approaches in developing new therapeutic molecules related to the prevention of CVDs. Also, it describes the various approaches involved in CADD techniques ranging from structure-based to ligand-based drug design. In this perspective, an extensive literature survey was carried out to understand the potential application of CADD to develop new therapeutic entities to treat CVDs.

Results

CADD approaches have been implemented by both the pharmaceutical industry and regulatory agencies. The application of CADD programs such as quantum mechanics and molecular modeling studies have accelerated the progress of the new drug development process against CVDs. In silico, ADMET models can predict the pharmacokinetic properties to select the effectiveness and bioavailability of new molecules.

Conclusion

The computational tools or drug design software play a crucial role in improving drug discovery and development in the pharmaceutical industry. CADD can assist researchers in studying interactions between drug molecules and receptors. Thus, CADD will be helpful for the discovery and a better understanding of new drug entities.

中文翻译：

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心血管药物：In silico 药物设计工具的洞察

目的

心血管疾病 (CVD) 是 21 世纪最突出的杀手。心血管疾病有希望的治疗方法的成功具有挑战性，因为传统治疗方法在治愈心血管疾病方面不具有成本效益或效率。计算机辅助药物设计 (CADD) 已成为配制治疗多种疾病的药物的有效手段，它们的应用在药物发现的日常工作中具有广阔的前景。

方法

本综述重点讨论 CADD 方法在开发与预防 CVD 相关的新治疗分子中的潜在应用。此外，它还描述了 CADD 技术中涉及的各种方法，从基于结构的药物设计到基于配体的药物设计。从这个角度来看，进行了广泛的文献调查以了解 CADD 的潜在应用，以开发新的治疗实体来治疗 CVD。

结果

CADD 方法已由制药行业和监管机构实施。量子力学和分子建模研究等CADD程序的应用，加速了针对心血管疾病的新药研发进程。在计算机上，ADMET 模型可以预测药代动力学特性，以选择新分子的有效性和生物利用度。

结论

计算工具或药物设计软件在改善制药行业的药物发现和开发方面发挥着至关重要的作用。CADD 可以帮助研究人员研究药物分子和受体之间的相互作用。因此，CADD 将有助于发现和更好地了解新药实体。