Khan Tahmeena
Department of Chemistry, Integral University, Lucknow, U.P 226026, India.
Comput Biol Chem. 2025 Aug;117:108435. doi: 10.1016/j.compbiolchem.2025.108435. Epub 2025 Mar 26.
Nanomaterials (NMs) and the exploration of their comprehensive uses is an emerging research area of interest. They have improved physicochemical and biological properties and diverse functionality owing to their unique shape and size and therefore they are being explored for their enormous uses, particularly as medicinal and therapeutic agents. Nanoparticles (NPs) including metal and metal oxide-based NPs have received substantial consideration because of their biological applications. Computer-aided drug design (CADD) involving different strategies like homology modelling, molecular docking, virtual screening (VS), quantitative structure-activity relationship (QSAR) etc. and virtual screening hold significant importance in CADD used for lead identification and target identification. Despite holding importance, there are very few computational studies undertaken so far to explore their binding to the target proteins and macromolecules. Although the structural properties of nanomaterials are well documented, it is worthwhile to know how they interact with the target proteins making it a pragmatic issue for comprehension. This review discusses some important computational strategies like molecular docking and simulation, Nano-QSAR, quantum chemical calculations based on Density functional Theory (DFT) and computational nanotoxicology. Nano-QSAR modelling, based on semiempirical calculations and computational simulation can be useful for biomedical applications, whereas the DFT calculations make it possible to know about the behaviour of the material by calculations based on quantum mechanics, without the requirement of higher-order material properties. Other than the beneficial interactions, it is also important to know the hazardous consequences of engineered nanostructures and NPs can penetrate more deeply into the human body, and computational nanotoxicology has emerged as a potential strategy to predict the delirious effects of NMs. Although computational tools are helpful, yet more studies like in vitro assays are still required to get the complete picture, which is essential in the development of potent and safe drug entities.
纳米材料（NMs）及其综合用途的探索是一个新兴的研究热点领域。由于其独特的形状和尺寸，它们具有改善的物理化学和生物学特性以及多样的功能，因此正在探索其广泛的用途，特别是作为药物和治疗剂。包括金属和金属氧化物基纳米粒子（NPs）在内的纳米粒子因其生物学应用而受到了广泛关注。计算机辅助药物设计（CADD）涉及同源建模、分子对接、虚拟筛选（VS）、定量构效关系（QSAR）等不同策略，其中虚拟筛选在用于先导物识别和靶点识别的CADD中具有重要意义。尽管很重要，但迄今为止，很少有计算研究来探索它们与靶蛋白和大分子的结合。虽然纳米材料的结构特性已有充分记录，但了解它们如何与靶蛋白相互作用是一个值得探讨的实际问题。本综述讨论了一些重要的计算策略，如分子对接与模拟、纳米QSAR、基于密度泛函理论（DFT）的量子化学计算以及计算纳米毒理学。基于半经验计算和计算模拟的纳米QSAR建模可用于生物医学应用，而DFT计算能够通过基于量子力学的计算了解材料的行为，而无需高阶材料特性。除了有益的相互作用外，了解工程纳米结构的有害后果也很重要，纳米粒子可以更深入地穿透人体，计算纳米毒理学已成为预测纳米材料有害影响的潜在策略。虽然计算工具很有帮助，但仍需要更多的研究，如体外试验，以全面了解情况，这对于开发有效和安全的药物实体至关重要。
