Investigation of the interaction mechanism of 3-allyl-2-hydantoin anti-cancer on the pristine and functionalized BC2N nanotubes as an effective drug delivery nanocarriers

Yan Cao; Nasser S Awwad; Hala A Ibrahium; A Sarkar; H Elhosiny Ali; A A Menazea

doi:10.1016/j.jbiotec.2021.12.009

Investigation of the interaction mechanism of 3-allyl-2-hydantoin anti-cancer on the pristine and functionalized BC₂N nanotubes as an effective drug delivery nanocarriers

J Biotechnol. 2022 Feb 10:345:40-46. doi: 10.1016/j.jbiotec.2021.12.009. Epub 2021 Dec 22.

Authors

Yan Cao¹, Nasser S Awwad², Hala A Ibrahium³, A Sarkar⁴, H Elhosiny Ali⁵, A A Menazea⁶

Affiliations

¹ School of Mechatronic Engineering, Xi'an Technological University, Xi'an 710021, China.
² Chemistry Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
³ Biology Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia; Department of Semi Pilot Plant, Nuclear Materials Authority, P.O. Box 530, El Maadi, Egypt.
⁴ Department of Physics, Zhejiang University, Hangzhou 310027, China; Indian Institute of Science, Bangalore, Karnataka 560012, India.
⁵ Physics Department, faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
⁶ Spectroscopy Department, Physics Research Institute, National Research Centre, Dokki, Giza 12622, Egypt. Electronic address: aa.menazea@nrc.sci.eg.

PMID: 34952091
DOI: 10.1016/j.jbiotec.2021.12.009

Abstract

One of the exciting aspects of different nanomaterials in biomedical applications is the delivery of a wide range of anti-cancer drugs to mitigate their negative side effects via precise targeting of the tumor cells. In the present study, the DFT B3LYP/6-31G (d, p) level of theory was used to evaluate the capabilities of raw BC₂N nanotubes (BC₂NNTs) and functionalized BC₂NNTs nanostructures as a carrier for an anti-cancer drug (i.e., 3-allyl-2-hydantoin (3-ASH)). It was specified that the existing interaction between 3-ASH and BC₂N nanotubes is weak (-10.97 kcal mol^-1). Therefore, the functionalized BC₂NNTs were investigated for 3-ASH interaction. According to our computations, compared with raw BC₂NNTs, the role of hydrogen bonds between 3-ASH molecules' active sites and carboxyl-functionalized BC₂NNTs in the complexes' fixation, adsorption, and thermodynamic energy is of great importance. A considerable transfer of charge between 3-ASH molecule to the functionalized BC₂NNTs was detected via MEP, NBO, and fractional charge transfer analysis. Also, it was found that these nanostructures have high stability on the water medium while their solvation energies have negative values. This negative value is beneficial for the applications of 3-ASH drug delivery. The present work proposes a new method to load 3-ASH drugs with a high density on BC₂NNTs' surfaces.

Keywords: BC(2)N nanotubes; Drug delivery; Fractional charge transfer; Functionalized; Solvation energies.

MeSH terms

Drug Delivery Systems
Humans
Hydantoins*
Nanotubes*
Neoplasms*
Pharmaceutical Preparations*

Substances

Hydantoins
Pharmaceutical Preparations