DENSITY FUNCTIONAL THEORY INVESTIGATION ON DRUG-DRUG INTERACTIONS: ESCITALOPRAM AND SALICYLIC ACID
Yıl 2023,
Cilt: 11 Sayı: 1, 36 - 42, 28.02.2023
Musa Daboe
,
Cemal Parlak
,
Özgür Alver
Öz
Each year many new possible drugs have been introduced in the hope of the solution to many different medical problems or diseases. Further, many people around the world suffer from more than one health problem at a time. It is also known that some drugs are prescribed as combinations of several other drugs at once. In this study, taking the advantage of density functional theory, we have investigated the possible outcomes if someone uses escitalopram and salicylic acid at once. The obtained findings suggest that following the interaction activity of drugs is possible to change. Therefore, special care is required when using these drugs together.
Kaynakça
- [1] Flynn E, Drug-Drug Interactions. 2007. xPharm: The Comprehensive Pharmacology Reference, Editor: Enna SJ, Bylund DB. Boston: Elsevier. 1–3.
- [2] Derry CJ, Derry S, Moore RA. Single dose oral ibuprofen plus paracetamol (acetaminophen) for acute postoperative pain. Cochrane Database Syst Revi 2013; 6: CD010210.
- [3] Doherty M, Hawkey C, Goulder M, Gibb I, Hill N, Aspley S, Reader S. A randomised controlled trial of ibuprofen, paracetamol or a combination tablet of ibuprofen/paracetamol in community-derived people with knee pain. Ann Rheum Dis 2011; 70: 1534–1541.
- [4] Casanova F, Santos L. Encapsulation of cosmetic active ingredients for topical application– a review. J Microencapsul 2016; 33(1): 1–17.
- [5] Paseban M, Moradi Marjaneh R, Banach M, Matbou Riahi M, Bo S, Sahebkar A. Modulation of microRNAs by aspirin in cardiovascular disease. Trends Cardiovasc Med 2020; 30(5): 249–254.
- [6] Cui Y, Zhu B, Zheng F. Low-dose aspirin at16≤ weeks of gestation for preventing preeclampsia and its maternal and neonatal adverse outcomes: a systematic review and meta-analysis. Exp Ther Med 2018; 15(5): 4361–4369.
- [7] Roberge S, Nicolaides K, Demers S, Hyett J, Chaillet N, Bujold E. The role of aspirin dose on the prevention of preeclampsia and fetal growth restriction: systematic review and meta-analysis. Am J Obstet Gynecol 2017; 216(2): 110-120.e6.
- [8] Gan J, He H, Qi H. Preventing preeclampsia and its fetal complications with low dose aspirin in East Asians and non-East Asians: a systematic review and meta-analysis. Hypertens Pregnancy 2016; 35(3): 426–435.
- [9] Owens MJ, Knight DL, Nemeroff CB. Second-generation SSRIs: human monoamine transporter binding profile of escitalopram and R-fluoxetine. Biol Psychiatry 2001; 50: 345–350.
- [10] Jonathan RT, Davidson MD, Bose A, Korotzer A, Zheng H. Escitalopram in the treatment of generalized anxiety disorder: double-blind, placebo controlled, flexible-dose study. Depress and Anxiety 2004; 19: 234─240.
- [11] Dhillon S, Scott LJ, Plosker GL. Escitalopram A Review of its Use in the Management of Anxiety Disorder. CNS Drugs 2006; 20(9): 763─790.
- [12] Dikmen G, Alver Ö, Parlak C. NMR determination of solvent dependent behavior and XRD structural properties of 4-carboxy phenylboronic acid: A DFT supported study. Chem Phys Lett 2018; 698: 114–119.
- [13] Ergürhan O, Parlak C, Alver Ö, Şenyel M. Conformational and electronic properties of hydroquinone adsorption on C60 fullerenes: Doping atom, solvent and basis set effects. J Mol Struct 2018; 1167: 227–231.
- [14] Parlak C, Alver Ö, Bağlayan Ö. Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene. Comput Theor Chem 2021; 1202; 113336.
- [15] Bader RFW. In Atoms in Molecules: A Quantum Theory (Oxford: Clarendon Press), 1990.
- [16] Grabowski SJ. What Is the Covalency of Hydrogen Bonding? Chem Rev 2011; 111: 2597─2625.
- [17] Rozas I, Alkorta I, Elguero J. Behavior of Ylides Containing N, O, and C Atoms as Hydrogen Bond Acceptors. J Am Chem Soc 2000; 122: 11154─11161.
- [18] Beheshtian J, Peyghan AA, Bagheri Z. Quantum chemical study of fluorinated AlN nano-cage. Appl Surf Sci 2012; 259: 631–636.
- [19] Peyghan AA, Soltani A, Pahlevani AA, Kanani Y, Khajeh S. A first-principles study of the adsorption behavior of CO on Al-and Ga-doped single-walled BN nanotubes. Appl Surf Sci 2013; 270: 25–32.
- [20] Hazrati MK, Hadipour NL. Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study. Phys Lett A 2016; 380: 937–941.
- [21] Tomasi J, Mennucci B, Cammi R. Quantum Mechanical Continuum Solvation Models. Chem Rev 2005; 105: 2999–3094.
- [22] Boys SF, Bernardi FD. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Mol Phys 1970; 19: 553–566.
- [23] Simon S, Duran M, Dannenberg J. How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers? J. Chem. Phys. 1996; 105: 11024–11031.
- [24] Lu T, Chen F. Multiwfn: A multifunctional wavefunction analyser. Journal of Computational Chemistry 2012; 33: 580–592.
- [25] Frisch MJ, Trucks GW, Schlegel HB et al. Gaussian 16, Revision C.01, Gaussian Inc., Wallingford, CT. 2016.
- [26] Dennington RD, Keith TA, Millam JM. GaussView 6.0.16, Gaussian Inc., 2016.
DENSITY FUNCTIONAL THEORY INVESTIGATION ON DRUG-DRUG INTERACTIONS: ESCITALOPRAM AND SALICYLIC ACID
Yıl 2023,
Cilt: 11 Sayı: 1, 36 - 42, 28.02.2023
Musa Daboe
,
Cemal Parlak
,
Özgür Alver
Öz
Each year many new possible drugs have been introduced in the hope of the solution to many different medical problems or diseases. Further, many people around the world suffer from more than one health problem at a time. It is also known that some drugs are prescribed as combinations of several other drugs at once. In this study, taking the advantage of density functional theory, we have investigated the possible outcomes if someone uses escitalopram and salicylic acid at once. The obtained findings suggest that following the interaction activity of drugs is possible to change. Therefore, special care is required when using these drugs together.
Kaynakça
- [1] Flynn E, Drug-Drug Interactions. 2007. xPharm: The Comprehensive Pharmacology Reference, Editor: Enna SJ, Bylund DB. Boston: Elsevier. 1–3.
- [2] Derry CJ, Derry S, Moore RA. Single dose oral ibuprofen plus paracetamol (acetaminophen) for acute postoperative pain. Cochrane Database Syst Revi 2013; 6: CD010210.
- [3] Doherty M, Hawkey C, Goulder M, Gibb I, Hill N, Aspley S, Reader S. A randomised controlled trial of ibuprofen, paracetamol or a combination tablet of ibuprofen/paracetamol in community-derived people with knee pain. Ann Rheum Dis 2011; 70: 1534–1541.
- [4] Casanova F, Santos L. Encapsulation of cosmetic active ingredients for topical application– a review. J Microencapsul 2016; 33(1): 1–17.
- [5] Paseban M, Moradi Marjaneh R, Banach M, Matbou Riahi M, Bo S, Sahebkar A. Modulation of microRNAs by aspirin in cardiovascular disease. Trends Cardiovasc Med 2020; 30(5): 249–254.
- [6] Cui Y, Zhu B, Zheng F. Low-dose aspirin at16≤ weeks of gestation for preventing preeclampsia and its maternal and neonatal adverse outcomes: a systematic review and meta-analysis. Exp Ther Med 2018; 15(5): 4361–4369.
- [7] Roberge S, Nicolaides K, Demers S, Hyett J, Chaillet N, Bujold E. The role of aspirin dose on the prevention of preeclampsia and fetal growth restriction: systematic review and meta-analysis. Am J Obstet Gynecol 2017; 216(2): 110-120.e6.
- [8] Gan J, He H, Qi H. Preventing preeclampsia and its fetal complications with low dose aspirin in East Asians and non-East Asians: a systematic review and meta-analysis. Hypertens Pregnancy 2016; 35(3): 426–435.
- [9] Owens MJ, Knight DL, Nemeroff CB. Second-generation SSRIs: human monoamine transporter binding profile of escitalopram and R-fluoxetine. Biol Psychiatry 2001; 50: 345–350.
- [10] Jonathan RT, Davidson MD, Bose A, Korotzer A, Zheng H. Escitalopram in the treatment of generalized anxiety disorder: double-blind, placebo controlled, flexible-dose study. Depress and Anxiety 2004; 19: 234─240.
- [11] Dhillon S, Scott LJ, Plosker GL. Escitalopram A Review of its Use in the Management of Anxiety Disorder. CNS Drugs 2006; 20(9): 763─790.
- [12] Dikmen G, Alver Ö, Parlak C. NMR determination of solvent dependent behavior and XRD structural properties of 4-carboxy phenylboronic acid: A DFT supported study. Chem Phys Lett 2018; 698: 114–119.
- [13] Ergürhan O, Parlak C, Alver Ö, Şenyel M. Conformational and electronic properties of hydroquinone adsorption on C60 fullerenes: Doping atom, solvent and basis set effects. J Mol Struct 2018; 1167: 227–231.
- [14] Parlak C, Alver Ö, Bağlayan Ö. Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene. Comput Theor Chem 2021; 1202; 113336.
- [15] Bader RFW. In Atoms in Molecules: A Quantum Theory (Oxford: Clarendon Press), 1990.
- [16] Grabowski SJ. What Is the Covalency of Hydrogen Bonding? Chem Rev 2011; 111: 2597─2625.
- [17] Rozas I, Alkorta I, Elguero J. Behavior of Ylides Containing N, O, and C Atoms as Hydrogen Bond Acceptors. J Am Chem Soc 2000; 122: 11154─11161.
- [18] Beheshtian J, Peyghan AA, Bagheri Z. Quantum chemical study of fluorinated AlN nano-cage. Appl Surf Sci 2012; 259: 631–636.
- [19] Peyghan AA, Soltani A, Pahlevani AA, Kanani Y, Khajeh S. A first-principles study of the adsorption behavior of CO on Al-and Ga-doped single-walled BN nanotubes. Appl Surf Sci 2013; 270: 25–32.
- [20] Hazrati MK, Hadipour NL. Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study. Phys Lett A 2016; 380: 937–941.
- [21] Tomasi J, Mennucci B, Cammi R. Quantum Mechanical Continuum Solvation Models. Chem Rev 2005; 105: 2999–3094.
- [22] Boys SF, Bernardi FD. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Mol Phys 1970; 19: 553–566.
- [23] Simon S, Duran M, Dannenberg J. How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers? J. Chem. Phys. 1996; 105: 11024–11031.
- [24] Lu T, Chen F. Multiwfn: A multifunctional wavefunction analyser. Journal of Computational Chemistry 2012; 33: 580–592.
- [25] Frisch MJ, Trucks GW, Schlegel HB et al. Gaussian 16, Revision C.01, Gaussian Inc., Wallingford, CT. 2016.
- [26] Dennington RD, Keith TA, Millam JM. GaussView 6.0.16, Gaussian Inc., 2016.