Abstract
To find a potential sensor for the carbamazepine (CBZ) drug, pure and doped Zn12O12 nanoclusters were utilized to adsorption CBZ using the density functional theory (DFT) calculation. After adsorption of CBZ on the Zn12O12, AlZn11O12, and GaZn11O12 nanoclusters, the adsorption energies were calculated at −104.31, −142.51, and −94.89 kJ mol−1, respectively. After the adsorption process, electrical conductivity changed to −4.36%, −50.30%, and −53.71% in the Zn12O12, AlZn11O12, and GaZn11O12, respectively. Thus, it is clear that the AlZn11O12 and GaZn11O12 nanoclusters indicated a considerable change in the electrical conductivity, and these changes could be considered the signal for the detection of CBZ. Although the sensitivity of AlZn11O12 and GaZn11O12 were high, only GaZn11O12 showed an ideal recovery time for CBZ desorption from nanoclusters. Furthermore, solvent calculations indicated that the nanoclusters also could be used in biological samples. UV–Vis calculation indicated after the interaction of CBZ with GaZn11O12 spectrum shift significantly to the higher wavelength region (red shift). Thus, it can be concluded that the GaZn11O12 nanocluster is an appropriate candidate for CBZ detection.
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The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.
References
Datar PA (2015) J Pharm Anal 5:213
Liguori C, Izzi F, Manfredi N, Mercuri NB, Placidi F (2018) Epilepsy Behav Case Rep 10:35
Choi Y, Wang J, Zhu Y, Lai WF (2021) Indian J Pharm Educ Res 55:63
Hoseininezhad-Namin MS, Rahimpour E, AysilOzkan S, Pargolghasemi P, Jouyban A (2022) J Mol Liq 353:118750
Griner-Sosanko E, Lower DR, Virji MA, Krasowski MD (2007) Biomed Chromatogr 21:225
Thormann W, Theurillat R, Wind M, Kuldvee R (2001) J Chromatogr A 924:429
Rani S, Malik AK (2012) J Sep Sci 35:2970
Abdel-Hamid ME (2000) Farmaco 55:136
Su S, Wu W, Gao J, Lu J, Fan C (2012) J Mater Chem 22:18101
Yang M, Li C, Zhang Y, Jia D, Zhang X, Hou Y, Li R, Wang J (2017) Int J Mach Tools Manuf 122:55
Yang M, Li C, Zhang Y, Jia D, Li R, Hou Y, Cao H, Wang J (2019) Ceram Int 45:14908
Tang L, Zhang Y, Li C, Zhou Z, Nie X, Chen Y, Cao H, Liu B, Zhang N, Said Z, Debnath S, Jamil M, Ali HM, Sharma S (2022) Chin J Mech Eng Engl Ed 35:1
Chupradit S, Km Nasution M, Rahman HS, Suksatan W, Turki Jalil A, Abdelbasset WK, Bokov D, Markov A, Fardeeva IN, Widjaja G, Shalaby MN, Saleh MM, Mustafa YF, Surendar A, Bidares R (2022) Anal Biochem 654:114736
Rudiansyah M, Abdelbasset WK, Jasim SA, Mohammadi G, Dharmarajlu SM, Nasirin C, Turki Jalil A, Opulencia MJC, Kadhem Abid M, ShahbaziNaserabad S (2022) Aquaculture 555:738254
Wang MR, Deng L, Liu GC, Wen L, Wang JG, Huang KB, Tang HT, Pan YM (2019) Org Lett 21:4929
Wang Y, Li C, Zhang Y, Yang M, Li BK, Dong L, Wang J (2018) Int J Precis Eng Manuf Green Technol 5:327
Zhang Y, Li HN, Li C, Huang C, Ali HM, Xu X, Mao C, Ding W, Cui X, Yang M, Yu T, Jamil M, Gupta MK, Jia D, Said Z (2022) Friction 10:803
Cui X, Li C, Ding W, Chen Y, Mao C, Xu X, Liu B, Wang D, Li HN, Zhang Y, Said Z, Debnath S, Jamil M, Ali HM, Sharma S (2022) Chin J Aeronaut 35:85
Wang X, Li C, Zhang Y, Said Z, Debnath S, Sharma S, Yang M, Gao T (2022) Int J Adv Manuf Technol 119:631
Cui X, Li C, Zhang Y, Said Z, Debnath S, Sharma S, Ali HM, Yang M, Gao T, Li R (2022) J Manuf Processes 80:273
Lai WF (2020) J Drug Deliv Sci Technol 59:101916
Yang Y, Gong Y, Li C, Wen X, Sun J (2021) J Mater Process Technol 291:117023
Hoseininezhad-Namin MS, Rahimpour E, Ozkan SA, Jouyban A (2022) Anal Methods 14:212
Lai WF, Tang R, Wong WT (2020) Pharmaceutics 12:1
Jia D, Zhang Y, Li C, Yang M, Gao T, Said Z, Sharma S (2022) Tribol Int 169:107461
Raya I, Chupradit S, Mustafa YF, Oudaha KH, Kadhim MM, Jalil AT, Kadhim AJ, Mahmudiono T, Thangavelu L (2022) J Nanostructures 12:136
Budi HS, Davidyants A, Rudiansyah M, Ansari MJ, Suksatan W, Sultan MQ, Jalil AT, Kazemnejadi M (2022) Mater Today Commun 32:104108
Salahdin OD, Sayadi H, Solanki R, Parra RMR, Al-Thamir M, Jalil AT, Izzat SE, Hammid AT, Arenas LAB, Kianfar E (2022) Appl Phys A 128:1
Jasim SA, Hadi JM, Jalil AT, Catalan Opulencia MJ, Hammid AT, Tohidimoghadam M, Moghaddam-manesh M (2022) Front Chem 10:868794
Sivaraman R, Patra I, Jade COM, Sagban R, Sharma H, Turki Jalil A, Ghaffar EA (2022) J Electroanal Chem 917:116413
Jasim SA, Hachem K, Abed Hussein S, Turki Jalil A, Hameed NM, DehnoKhalaji A (2022) J Chin Chem Soc 69:1051
Abbaspour-Gilandeh E, Aghaei-Hashjin M, Jahanshahi P, Hoseininezhad-Namin MS (2017) Monatsh Chem 148:731
Kanan SM, El-Kadri OM, Abu-Yousef IA, Kanan MC (2009) Sensors 9:8158
Jasim SA, Hadi JM, Opulencia MJC, Karim YS, Mahdi AB, Kadhim MM, Bokov DO, Jalil AT, Mustafa YF, Falih KT (2022) J Alloys Compd 917:165404
Zhou J, Zou L, Zhang X, Ji L, Nezhad PDK (2021) J Mol Model 27:1
Prasad AR, Williams L, Garvasis J, Shamsheera KO, Basheer SM, Kuruvilla M, Joseph A (2021) J Mol Liq 331:115805
Sahay PP (2005) J Mater Sci 40:4383
Wang L, Wang S, Xu M, Hu X, Zhang H, Wang Y, Huang W (2013) Phys Chem Chem Phys 15:17179
Derakhshandeh M, Anaraki-Ardakani H (2016) Phys E 84:298
Esrafili MD, Arjomandi Rad F (2022) Int J Quantum Chem 122:e26873
Hjiri M, El Mir L, Leonardi SG, Pistone A, Mavilia L, Neri G (2014) Sens Actuators B Chem 196:413
Hjiri M, Dhahri R, El Mir L, Bonavita A, Donato N, Leonardi SG, Neri G (2015) J Alloys Compd 634:187
Liu M, Li C, Zhang Y, An Q, Yang M, Gao T, Mao C, Liu B, Cao H, Xu X, Said Z, Debnath S, Jamil M, Ali HM, Sharma S (2021) Front Mech Eng 16:649
Wang X, Li C, Zhang Y, Ali HM, Sharma S, Li R, Yang M, Said Z, Liu X (2022) Tribol Int 174:107766
Liu B, Khalid I, Patra I, Kuzichkin OR, Sivaraman R, Turki Jalil A, Sagban R, Fadhil SG, Majdi H, Hekmatifar M (2022) J Mol Liq 364:119925
Ansari MJ, Bokov D, Markov A, Jalil AT, Shalaby MN, Suksatan W, Chupradit S, Al-Ghamdi HS, Shomali N, Zamani A, Mohammadi A, Dadashpour M (2022) Cell Commun Signal 20:1
Ghaffar S, Naqvi MA, Fayyaz A, Abid MK, Khayitov KN, Jalil AT, Alsaikhan F, Hammid AT, Al-Gazally ME, Mohammadparast V, Jannat B, Nouri M (2022) Complement Ther Med 69:102845
Honarvari B, Karimifard S, Akhtari N, Mehrarya M, Moghaddam ZS, Ansari MJ, Jalil AT, Matencio A, Trotta F, Yeganeh FE, Farasati Far B, Arki MK, Naimi-Jamal MR, Noorbazargan H, Lalami ZA, Chiani M (2022) Molecules 27:4634
Xu Y, Al-Mualm M, Terefe EM, Shamsutdinova MI, Opulencia MJC, Alsaikhan F, Turki Jalil A, Hammid AT, Enayati A, Mirzaei H, Khori V, Jabbari A, Salehi A, Soltani A, Mohamed A (2022) Arab J Chem 15:103942
Jasim SA, Abdelbasset WK, Shichiyakh RA, Al-Shawi SG, Yasin G, Jalil AT, Karim YS, Mustafa YF, Norbakhsh M (2022) Aquac Res 53:3828
Budi HS, Elveny M, Zhuravlev P, Jalil AT, Al-Janabi S, Alkaim AF, Saleh MM, Shichiyakh RA, Sutarto (2022) Found Comput Decis Sci 47:111
Hussein HK, Aubead M, Kzar HH, Karim YS, Amin AH, Al-Gazally ME, Ahmed TI, Jawad MA, Hammid AT, Jalil AT, Mustafa YF, Saleh MM, Heydari H (2022) Diabetol Metab Syndr 14:1
Ali M, Opulencia MJC, Chandra T, Chandra S, Muda I, Dias R, Chetthamrongchai P, Jalil AT (2022) Sustainability 14:8739
Pargolghasemi P, Hoseininezhad-Namin MS, Jadid AP (2017) Curr Comput-Aided Drug Des 13:249
Wu S, Yuan N, Xu H, Wang X, Schelly ZA (2006) Nanotechnology 17:4713
Omidvar A (2018) Vacuum 147:126
Peyghan AA, Rastegar SF, Bagheri Z (2015) Monatsh Chem 146:1233
Hadipour NL, Ahmadi Peyghan A, Soleymanabadi H (2015) J Phys Chem C 119:6398
Soltani A, Sousaraei A, Bezi Javan M, Eskandari M, Balakheyli H (2016) New J Chem 40:7018
Shahabi M, Raissi H (2018) J Biomol Struct Dyn 36:2517
Sajid H, Khan S, Ayub K, Mahmood T (2020) Microporous Mesoporous Mater 299:110126
Li J, Lu Y, Ye Q, Cinke M, Han J, Meyyappan M (2003) Nano Lett 3:929
Zhu H, Zhao C, Cai Q, Fu X, Sheykhahmad FR (2020) Inorg Chem Commun 114:107808
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA Jr (1993) J Comput Chem 14:1347
Becke AD (1993) J Chem Phys 98:5648
Kadhim MM, Sead FF, Jalil AT, Taban TZ, Rheima AM, Almashhadani HA, Shadhar MH, Hamel S (2022) Monatsh Chem 153:589
Grimme S (2004) J Comput Chem 25:1463
Harun AM, Azhar MASA, Bokov DO, Raya I, Derakhshandeh M (2021) Inorg Chem Commun 133:108892
Nattagh F, Hosseini S, Esrafili MD (2021) J Mol Liq 342:117459
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Mukhlif, B.A., Patra, I., Kumar, T.C.A. et al. Investigate the effect of Zn12O12, AlZn11O12, and GaZn11O12 nanoclusters in the carbamazepine drug detection in gas and solvent phases: a comparative DFT study. Monatsh Chem 154, 171–179 (2023). https://doi.org/10.1007/s00706-022-03025-4
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DOI: https://doi.org/10.1007/s00706-022-03025-4