A comparative DFT study of the interaction between Au-functionalized MoS2 and WSe2 monolayers and mercaptopyridine drugs: Applications to efficient drug delivery

被引：0

作者：

Qasse, Laith Yassen ^{[1
]}

Altalbawy, Farag M. A. ^{[2
,3
]}

Ballal, Suhas ^{[4
]}

Monsi, Mekha ^{[5
]}

Walia, Chakshu ^{[6
]}

Prasad, G. V. Siva ^{[7
]}

Saraswat, Shelesh krishna ^{[8
,9
]}

Al-Hussainy, Ali Fawzi ^{[10
]}

Radi, Usama Kadem ^{[11
]}

Abd, Nasr Saadoun ^{[12
]}

Kadhim, Munther ^{[13
,14
,15
]}

机构：

[1] Alnoor Univ, Coll Hlth & Med Technol, Dept Med Lab Tech, Mosul, Iraq

[2] Univ Tabuk, Univ Coll Duba, Dept Laser Applicat Metrol Photochem & Agr LAMPA, Giza 12613, Egypt

[3] Cairo Univ, Natl Inst Laser Enhanced Sci NILES, Giza 12613, Egypt

[4] JAIN, Sch Sci, Dept Chem & Biochem, Bangalore, Karnataka, India

[5] NIMS Univ, NIMS Inst Pharm, Dept Pharm Practice, Jaipur 302131, Rajasthan, India

[6] Chandigarh Grp Coll Jhanjeri, Chandigarh Pharm Coll, Mohali 140307, Punjab, India

[7] Raghu Engn Coll, Dept ECE, Visakhapatnam 531162, Andhra Pradesh, India

[8] Graphic Era Hill Univ, Dept Elect & Commun Engn, Dehra Dun, India

[9] Graph Era Deemed be Univ, Dehra Dun 248002, Uttaranchal, India

[10] Ahl Al Bayt Univ, Coll Pharm, Kerbala, Iraq

[11] Natl Univ Sci & Technol, Collage Pharm, Dhi Qar 64001, Iraq

[12] Al Farahidi Univ, Med Tech Coll, Baghdad, Iraq

[13] Islamic Univ Al Diwaniyah, Coll Pharm, Al Diwaniyah, Iraq

[14] Islamic Univ Al Diwaniyah, Coll Pharm, Al Diwaniyah, Iraq

[15] Islamic Univ Babylon, Coll Pharm, Babylon, Iraq

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2025年 / 1245卷

关键词：

Adsorption; Au-MoS2; Au-WSe2; DFT; Mercaptopyridine; GRAPHENE OXIDE; ADSORPTION; NANOSHEETS; MOLECULES; ACID; CO;

D O I：

10.1016/j.comptc.2025.115078

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory approach is utilized to explore the adsorption of mercaptopyridine drugs on the Aufunctionalized MoS2 and WSe2 nanosheets. The most stable position of Au atom is on the hollow site of MoS2 and WSe2 monolayers. Our results suggested that the adsorptions of mercaptopyridine drugs on the Aufunctionalized MoS2 and WSe2 systems are more favorable than those on the non-functionalized systems. The band structure, recovery times and charge density difference analyses are applied to fully investigate the interaction mechanism. From the density of states calculations, we found that the adsorbing atoms interact with each other. Work functions are also calculated to scrutinize the sensitivity of nanomaterials towards drugs. The principal aim of this research is to develop a theoretical basis to describe the excellent capacity of Aufunctionalized MoS2 and WSe2 nanosheets for use in drug delivery systems of mercaptopyridine molecules.

引用

页数：9

共 40 条

[1] Adsorption of CO and NO molecules on Al, P and Si embedded MoS2 nanosheets investigated by DFT calculations
Abbasi, Amirali
Abdelrasoul, Amira
Sardroodi, Jaber Jahanbin
[J]. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2019, 25 (05): : 1001 - 1017
[2] Adsorption of O3, SO2 and SO3 gas molecules on MoS2 monolayers: A computational investigation
Abbasi, Amirali
Sardroodi, Jaber Jahanbin
[J]. APPLIED SURFACE SCIENCE, 2019, 469 : 781 - 791
[3] Investigation of the adsorption of ozone molecules on TiO2/WSe2 nanocomposites by DFT computations: Applications to gas sensor devices
Abbasi, Amirali
Sardroodi, Jaber Jahanbin
[J]. APPLIED SURFACE SCIENCE, 2018, 436 : 27 - 41
[4] A novel strategy for SOX removal by N-doped TiO2/WSe2 nanocomposite as a highly efficient molecule sensor investigated by van der Waals corrected DFT
Abbasi, Amirali
Sardroodi, Jaber Jahanbin
[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 1114 : 8 - 19
[5] First principles study on the functionalization of graphene with Fe catalyst for the detection of CO2: Effect of catalyst clustering
Ali, Muhammad
Tit, Nacir
Yamani, Zain Hassan
[J]. APPLIED SURFACE SCIENCE, 2020, 502 (502)
[6] Drug delivery and nanoparticles: Applications and hazards
De Jong, Wim H.
Borm, Paul J. A.
[J]. INTERNATIONAL JOURNAL OF NANOMEDICINE, 2008, 3 (02): : 133 - 149
[7] Design, Synthesis, and Structure-Activity Relationship of Novel Pyridazinone-Based PARP7/HDACs Dual Inhibitors for Elucidating the Relationship between Antitumor Immunity and HDACs Inhibition
Duan, Ji-Long
Wang, Chen-Chen
Yuan, Yinghui
Hui, Zi
Zhang, Hang
Mao, Nian-Dong
Zhang, Pengpeng
Sun, Bowen
Lin, Jing
Zhang, Zishuo
Gao, Yuan
Xie, Tian
Ye, Xiang-Yang
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 2024, 67 (06) : 4950 - 4976
[8] Design, synthesis and biological evaluation of novel histone deacetylase (HDAC) inhibitors derived from β-elemene scaffold
Gao, Yuan
Duan, Jilong
Dang, Xiawen
Yuan, Yinghui
Wang, Yu
He, Xingrui
Bai, Renren
Ye, Xiang-Yang
Xie, Tian
[J]. JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 2023, 38 (01)
[9] Graphene-based nanomaterials for drug delivery and tissue engineering
Goenka, Sumit
Sant, Vinayak
Sant, Shilpa
[J]. JOURNAL OF CONTROLLED RELEASE, 2014, 173 : 75 - 88
[10] A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Grimme, Stefan
Antony, Jens
Ehrlich, Stephan
Krieg, Helge
[J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (15)

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