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Research progress in the application of computational pharmaceutics in nanodiamonds
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Rui XU1, 2, Jing-yi ZHU2, Zun-liang ZHAO2, Hui-xin SUN2, Xi-ning LIU2, De-fang OUYANG3, 4, *, Ya-nan CUI2, *
Chinese Journal of New Drugs | 2026, 35(12) : 1270 - 1277
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Chinese Journal of New Drugs | 2026, 35(12): 1270-1277
Research progress in the application of computational pharmaceutics in nanodiamonds
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Rui XU1, 2, Jing-yi ZHU2, Zun-liang ZHAO2, Hui-xin SUN2, Xi-ning LIU2, De-fang OUYANG3, 4, *, Ya-nan CUI2, *
Affiliations
  • 1School of Pharmacy, Shandong Second Medical University, Weifang 261053, China
  • 2School of Pharmacy, Jining Medical University, Rizhao 276826, China
  • 3State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macao 999078, China
  • 4Faculty of Health Sciences, University of Macao, Macao 999078, China
Published: 2026-06-30 doi: 10.20251/j.cnki.1003-3734.2026.12.006
Outline
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Objective:

To systematically elucidate the pivotal role of computational pharmaceutics in unveiling the structure-function relationships of nanodiamond (ND), addressing the challenges posed by their microscopic complexity in experimental research.

Methods:

This review focused on multi-scale computational approaches, including molecular dynamics (MD) simulation, density functional theory (DFT), and machine learning, summarizing their application strategies and progress in ND research.

Results:

Computational simulations successfully revealed the pH-responsive drug release mechanisms governed by ND surface modifications, the influence of shape and charge on transmembrane behavior, and the optical stability of vacancy centers (e.g., NV/SiV). The simulation results showed strong agreement with experimental observations and provided atomic-scale insights into ND dispersion properties and interfacial interactions.

Conclusion:

Computational pharmaceutics serves as a core driver for the rational design and application development of ND. Advancing high-precision machine learning potentials and deep multi-scale coupling will accelerate innovative applications of ND in cutting-edge fields such as precision medicine and biosensing.

computational pharmaceutics  /  nanodiamond  /  molecular dynamics simulation  /  quantum mechanical simulation  /  machine learning
许瑞, 朱静怡, 赵尊亮, 孙慧欣, 刘希宁, 欧阳德方, 崔亚男. 计算药剂学在纳米金刚石中的应用研究进展. 中国新药杂志, 2026 , 35 (12) : 1270 -1277 . DOI: 10.20251/j.cnki.1003-3734.2026.12.006
Rui XU, Jing-yi ZHU, Zun-liang ZHAO, Hui-xin SUN, Xi-ning LIU, De-fang OUYANG, Ya-nan CUI. Research progress in the application of computational pharmaceutics in nanodiamonds[J]. Chinese Journal of New Drugs, 2026 , 35 (12) : 1270 -1277 . DOI: 10.20251/j.cnki.1003-3734.2026.12.006
Appendix
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Year 2026 volume 35 Issue 12
47
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Article Info
doi: 10.20251/j.cnki.1003-3734.2026.12.006
  • Online Date：2026-10-26
  • Published：2026-06-30
Article Data
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History
  • Accepted：2026-02-09
Funding
Affiliations
    1School of Pharmacy, Shandong Second Medical University, Weifang 261053, China
    2School of Pharmacy, Jining Medical University, Rizhao 276826, China
    3State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macao 999078, China
    4Faculty of Health Sciences, University of Macao, Macao 999078, China
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https://castjournals.cast.org.cn/joweb/zgxyzz/EN/10.20251/j.cnki.1003-3734.2026.12.006
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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