Molecular insight into the role of benzotriazole nanocapsule to deliver anticancer drug in smart drug delivery system

被引:0
作者
Sajjad, Areeg [1 ]
Sarfaraz, Sehrish [1 ,2 ]
Hamid, Malai Haniti Sheikh Abdul [3 ]
Keasberry, Natasha A. [3 ]
Lakhani, Ahmed [4 ]
Sheikh, Nadeem S. [3 ]
Ayub, Khurshid [1 ]
机构
[1] COMSATS Univ, Dept Chem, Abbottabad Campus, Islamabad 22060, Pakistan
[2] GGDC 2 Chitti Dheri Mansehra, Dept Chem, Higher Educ Dept, Mansehra 21300, Pakistan
[3] Univ Brunei Darussalam, Fac Sci, Chem Sci, Jalan Tungku Link, BE-1410 Gadong, Brunei
[4] Calumet Coll St Joseph, Dept Biomed & Hlth Sci, 2400 New York Ave, Whiting, IN 46394 USA
来源
SCIENTIFIC REPORTS | 2025年 / 15卷 / 01期
关键词
Drug delivery; Anticancer agents; Gemcitabine; Density-functional theory; Benzotriazole capsule; Sensing; CANCER; NANOPARTICLES; ADSORPTION; GRAPHENE;
D O I
10.1038/s41598-025-91719-0
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
The use of nanomaterials as drug delivery systems is an area of interest for various anticancer drugs, aiming to minimize their side effects while ensuring they reach the target site effectively. In the current study, Benzotriazole capsule as drug delivery system for cyclophosphamide (CP) and gemcitabine (GB) drugs adsorption is explored. Various electronic and structural parameters shows that both drugs have good interaction with nanocapsule and can be carried to the target site easily. The calculated binding energies of drug@Capsule complexes are in the range of -43.34 and - 56.64 kcal/mol, which shows stronger interaction of drug molecules with nanocapsule. The noncovalent interactions between CP, GB and capsule are confirmed through QTAIM and NCI analyses. NBO analysis is used to understand the shifting of electron density, which shifts from drug to surface. FMO analysis is performed to estimate the perturbations in the electronic parameters upon complexation, which reveals reduction in the EH-L gap. Moreover, pH effect and dipole moment analysis are performed to get insight into the drug release mechanism. Dipole moment values indicate that nanocapsule can effectively release CP drug on a target site. The findings suggest that benzotriazole capsule surface is highly selective toward CP and GB.
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页数:17
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共 52 条
  • [1] Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study
    Alkhalifah, Mohammed A.
    Yar, Muhammad
    Bayach, Imene
    Sheikh, Nadeem S.
    Ayub, Khurshid
    [J]. MATERIALS, 2022, 15 (21)
  • [2] Investigation of self-assembled poly(ethylene glycol)-poly(L-lactic acid) micelle as potential drug delivery system for poorly water soluble anticancer drug abemaciclib
    Ansarinik, Zahra
    Kiyani, Hamzeh
    Yoosefian, Mehdi
    [J]. JOURNAL OF MOLECULAR LIQUIDS, 2022, 365
  • [3] Nanoparticles and targeted drug delivery in cancer therapy
    Bahrami, Behdokht
    Hojjat-Farsangi, Mohammad
    Mohammadi, Hamed
    Anvari, Enayat
    Ghalamfarsa, Ghasem
    Yousefi, Mehdi
    Jadidi-Niaragh, Farhad
    [J]. IMMUNOLOGY LETTERS, 2017, 190 : 64 - 83
  • [4] [Anonymous], 2020, CA Cancer J Clin, V70, P313, DOI [10.3322/caac.21492, 10.3322/caac.21609]
  • [5] Targeted Nanodrugs to Destroy the Tumor Extracellular Matrix Barrier for Improving Drug Delivery and Cancer Therapeutic Efficacy
    Chen, Minglong
    Chen, Bin
    Ge, Xiaoguang
    Ma, Qingjie
    Gao, Shi
    [J]. MOLECULAR PHARMACEUTICS, 2023, 20 (05) : 2389 - 2401
  • [6] Bispecific T-cell engagers non-covalently decorated drug-loaded PEGylated nanocarriers for cancer immunochemotherapy
    Cheng, Wei-Jie
    Chuang, Kuo-Hsiang
    Lo, Yu-Ju
    Chen, Michael
    Chen, Yi-Jou
    Roffler, Steve R.
    Ho, Hsiu-O
    Lin, Shyr-Yi
    Sheu, Ming-Thau
    [J]. JOURNAL OF CONTROLLED RELEASE, 2022, 344 : 235 - 248
  • [7] Nanomaterials for cancer therapy: current progress and perspectives
    Cheng, Zhe
    Li, Maoyu
    Dey, Raja
    Chen, Yongheng
    [J]. JOURNAL OF HEMATOLOGY & ONCOLOGY, 2021, 14 (01)
  • [8] Targeted Drug Delivery and Penetration Into Solid Tumors
    Corti, Angelo
    Pastorino, Fabio
    Curnis, Flavio
    Arap, Wadih
    Ponzoni, Mirco
    Pasqualini, Renata
    [J]. MEDICINAL RESEARCH REVIEWS, 2012, 32 (05) : 1078 - 1091
  • [9] CAVITANDS - ORGANIC HOSTS WITH ENFORCED CAVITIES
    CRAM, DJ
    [J]. SCIENCE, 1983, 219 (4589) : 1177 - 1183
  • [10] Polymeric multilayer capsules for drug delivery
    De Koker, Stefaan
    Hoogenboom, Richard
    De Geest, Bruno G.
    [J]. CHEMICAL SOCIETY REVIEWS, 2012, 41 (07) : 2867 - 2884