Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects
Tóm tắt
Từ khóa
Tài liệu tham khảo
Roth, 2010, Polihexanide for wound treatment—how it began, Skin Pharmacol. Physiol., 23, 4, 10.1159/000318236
De Paula, 2011, Physical and chemical characterization of poly(hexamethylene biguanide) hydrochloride, Polymers, 3, 928, 10.3390/polym3020928
Creppy, 2014, Study of epigenetic properties of poly(hexamethylene biguanide) hydrochloride (PHMB), Int. J. Environ. Res. Public Health, 11, 8069, 10.3390/ijerph110808069
Mashat, 2016, Polyhexamethylene biguanide hydrochloride: features and applications, British J. Environ. Sci., 4, 49
Bernauer, 2015, Opinion of the scientific committee on consumer safety (SCCS) – 2nd Revision of the safety of the use of poly(hexamethylene) biguanide hydrochloride or polyaminopropyl biguanide (PHMB) in cosmetic products, Regul. Toxicol. Pharm., 73, 885, 10.1016/j.yrtph.2015.09.035
Wei, 2009, Structural characterization and antibacterial activity of oligoguanidine (polyhexamethylene guanidine hydrochloride), Mater. Sci. Eng., C, 29, 1776, 10.1016/j.msec.2009.02.005
Lorenzo-Morales, 2015, An update on Acanthamoeba keratitis: diagnosis, pathogenesis and treatment, Parasite, 10.1051/parasite/2015010
Krebs, 2005, Polybiguanides, particularly polyethylene hexamethylene biguanide, have activity against human immunodeficiency virus type 1, Biomed. Pharmacother., 59, 438, 10.1016/j.biopha.2005.07.007
Kaehn, 2010, Polihexanide: a safe and highly effective biocide, Skin Pharmacol. Physiol., 23, 7, 10.1159/000318237
Ikeda, 1983, Interaction of biologically active molecules with phospholipid membranes, I. Fluorescence depolarization studies on the effect of polymeric biocide bearing biguanide groups in the main chain, BBA, 735, 380, 10.1016/0005-2736(83)90152-9
Ikeda, 1984, Interaction of a polymeric bigunaide biocide with phospholipid membranes, BBA, 769, 57, 10.1016/0005-2736(84)90009-9
Moore, 2007, Using PHMB antimicrobial to prevent wound infection, Wounds UK, 3, 96
Berg, 2008, Intolerability to Lavasept peritoneal lavage in experimentally induced peritonitis in the guinea pig, Hygiene Medizin, 33, 189
Eberlein, 2012, Comparison of PHMB-containing dressing and silver dressings in patients with critically colonized or locally infected wounds, J Wound Care, 21, 14, 10.12968/jowc.2012.21.1.12
Ali, 2017, Effect of pol-hexamethylene biguanide hydrochloride (PHMB) treated non-sterile medical gloves upon the transmission of Streptococcus pyogenes, carbapenem-resistant E.coli, MRSA and Klebsiella pneumonia from contact surfaces, BMC Infec Dis., 10.1186/s12879-017-2661-9
European Chemicals Agency (ECHA), Committee for Risk Assessment RAC. Opinion proposing harmonized classification and labeling at EU level Polyhexamethylene biguanide or Ply(hexamethylene) biguanide hydrochloride or PHMB. CLH-O-0000003799-56-03/F. Adopted 14.03.2014. http://echa.europa.eu.
Lee, 2007, Cysticidal effect on Acanthamoeba and toxicity on human keratocytes by polyhexamethylene biguanide and chlorhexinide, Cornea, 26, 736, 10.1097/ICO.0b013e31805b7e8e
Chowdhury, 2018, Effect of polyhexamethylene biguanide on rat liver, Toxicol. Lett., 285, 94, 10.1016/j.toxlet.2017.12.032
Christen, 2017, Cytotoxicity and molecular effects of biocidal disinfectants (quanternary ammonia, glutaraldehyde, poly(hexamethylene biguanide) hydrochloride PHMB) and their mixtures in vitro and in zebrafish eleuthero-embryos, Sci. Total Environ., 586, 1204, 10.1016/j.scitotenv.2017.02.114
Vedani, 2015, OpenVirtualToxLab – A platform for generating and exchanging in silico toxicity data, Toxicol. Lett., 232, 519, 10.1016/j.toxlet.2014.09.004
Pooventhiran, 2022, Hydrogen bonds between valsartan and solvents (water and methanol): Evidences for solvation dynamics using local energy decomposition and abinitio molecular dynamics analysis, J. Mol. Liq., 354, 10.1016/j.molliq.2022.118856
Pooventhiran, 2022, Study of the structural features and solvent effects using ab initio molecular dynamics and energy decomposition analysis of atogepant in water and ammonia, J. Mol. Liq., 352, 10.1016/j.molliq.2022.118672
Frisch, 2004
Frisch, 2001
Miertus, 1981, Electrostatic interaction of a solute with a continuum. A direct utilization of AB initio molecular potentials for the prevision of solvent effect, Chem. Phys., 55, 117, 10.1016/0301-0104(81)85090-2
Dennington, 2009
Glendening, 1998
Lu, 2012, Multiwfn: a multifunctional wavefunction analyzer, J. Comput. Chem., 33, 580, 10.1002/jcc.22885
Lu, 2012, Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm, J. Mol. Graph. Model., 38, 314, 10.1016/j.jmgm.2012.07.004
Humphrey, 1996, VMD: visual molecular dynamics, J. Mol. Graph., 14, 33, 10.1016/0263-7855(96)00018-5
Vedani, 2012, VirtualToxLab – a platform for estimating the toxic potential of drugs, chemicals and natural products, Toxicol. Appl. Pharmacol., 261, 142, 10.1016/j.taap.2012.03.018
Rodrigues, 2021, Prediction of electronic and vibrational properties of poly (hexamethylene biguanide) hydrochloride: A combined theoretical and experimental investigation, J. Mol. Struct., 1246, 10.1016/j.molstruc.2021.131176
Subashchandrabose, 2015, Syed Ali Padusha, Vibrational studies on (E)-1-((pyridine-2-yl)methylene)semicarbazide using experimental and theoretical method, J. Mol. Struct., 1094, 254, 10.1016/j.molstruc.2015.03.062
Larkin, 2017
Celik, 2017, Vibrational spectroscopic and structural investigations of bioactive molecule Glycyl-Tyrosine (Gly-Tyr), Vib. Spectrosc., 92, 287, 10.1016/j.vibspec.2017.08.007
Ozel, 2009, Vibrational spectroscopic investigation of free and coordinated 5-aminoquinoline: The IR, Raman and DFT studies, J. Mol. Struct., 924–926, 523, 10.1016/j.molstruc.2008.12.065
Celik, 2022, Vibrational spectroscopic characterization and structural investigations of Cepharanthine, a natural alkaloid, J. Mol. Struct., 1258, 10.1016/j.molstruc.2022.132693
Subashchandrabose, 2010, Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method, Spectrochim. Acta, Part A, 77, 877, 10.1016/j.saa.2010.08.023
Dilamian, 2013, Antimicrobial electrospun membranes of chitosan/poly(ethylene oxide) incorporating poly(hexamethylene biguanide) hydrochloride, Carbohydr. Polym., 94, 364, 10.1016/j.carbpol.2013.01.059
Zhao, 2011, Hydrogen bonding in the electronic excited state, Acc. Chem. Res., 45, 404, 10.1021/ar200135h
Fleming, 1976
Chattaraj, 2003, HSAB principle applied to the time evolution of chemical reactions, J. Am. Chem. Soc., 125, 2705, 10.1021/ja0276063
Miar, 2020, J. Chem. Res., 45, 147
Popelier, 2000, 143
Rozas, 2000, Behavior of ylides containing N, O, and C atoms as hydrogen bond acceptors, J. Am. Chem. Soc., 122, 11154, 10.1021/ja0017864
Contreras-García, 2012, Ionic interactions: comparative topological approach, Comput. Theor. Chem., 998, 193, 10.1016/j.comptc.2012.07.043
Reed, 1988, Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint, Chem. Rev., 88, 899, 10.1021/cr00088a005