Cosmetics and in silico approaches

Year 2014, Volume: 4 Issue: 4, 253 - 260, 03.05.2015

Evren Alğın Yapar Süreyya Ölgen

Abstract

Emerging technologies with molecular modelling techniques give opportunity to discover the active ingredients in cosmetics by using rational methods. Using chemoinformatic methods provides information about the acquisition of cosmetic active molecules or groups. With these methods, the physicochemical properties, which are involved in the formulation design are better evaluated and the results can be obtained in a short time with comparative toxicity studies. Accordingly some computer programs, without any need to animal models have been developed for testing cosmetic active agents to investigate their efficacy and toxic effects in humans and provide their safe use. In this review, some well-known cosmetic active molecules from scientific articles, their effects, molecular mechanisms and rational design methods are given to describe the importance of molecular modelling in cosmetic innovations.

Keywords

Cosmetics, active substance, risk assessment, safety, computer design, molecular modelling

Kozmetikler ve in silico yaklaşımlar

Abstract

Gelişen teknolojilerle birlikte moleküler modelleme teknikleri kullanılarak kozmetik preparatlarda yer alan aktif maddelerin akılcı yöntemlerle keşfi mümkün olmaktadır. Kemoinformatik yöntemlerin kullanılması kozmetik aktif moleküller ya da gruplar hakkında bilgi edinilmesini sağlamaktadır. Bu yöntemlerle formülasyon tasarımında rol oynayan tüm fizikokimyasal özellikler daha iyi irdelenmekte ve karşılaştırmalı toksisite gibi çalışmalarla da daha kısa sürede sonuca ulaşılabilmektedir. Bu doğrultuda hayvan modellerine gereksinim duyulmadan kozmetik aktif maddelerin insanlarda etkinliklerini ve toksik etkilerini belirleyerek emniyetli kullanımlarını sağlamak amacıyla bilgisayar programları geliştirilmiştir. Bu derlemede bilimsel makalelerde yer alan bilinen bazı kozmetik amaçlı moleküllerin etkileri, etki mekanizmaları ve akılcı yöntemlerle tasarlanmaları hakkında bilgi verilerek moleküler modellemenin kozmetik inovasyonundaki önemi açıklanmıştır.

Keywords

Kozmetikler, aktif madde, risk değerlendirmesi, güvenlik, bilgisayarla tasarım, moleküler modelleme

References

• Kışlalıoğlu S. Kozmetoloji Bilimi. In: Yazan Y, ed. Kozmetik Bilimi. İstanbul: Nobel Tıp Kitabevi; 2004. p. 3-9.
• Schneider G, Gohla S, Schreiber J, Kaden W, Schönrock U, Schmidt- Lewerkühne H, Kuschel A, Petsitis X, Pape W, Ippen H, Diembeck W. Skin Cosmetics. In: Ullmann’s Encyclopedia of IndustrialChemistry. Weinheim: Wiley-VCH, 2005. p. 24-219.
• Draleos ZD. Cosmetics, categories, and the future. Dermatologic Therapy. 2012; 25: 223-228.
• Bergişadi N, Erdem O, Çadırcı E, Alğın Yapar E, Aktaş Y, Erdal MS, Demirel Özel A. Kozmetik Bileşenlerinin Güvenlilik Değerlendirmesinin Avrupa Düzeyinde Yürütülen Kritik Analizi. In: Kadıoğlu Y, ed. Avrupa’da Kozmetiklerin Güvenlilik Değerlendirmesi. İstanbul: Cosming. Com Yayınları; 2014. p. 64-109.
• Alğın Yapar E, İnal Ö. Nanomaterial sand cosmetics. J Fac Pharm Istanbul. 2012;42(1):43-70.
• Kaymak Y, Tırnaksız F. Kozmetik ürünlere bağlı istenmeyen etkiler. Dermatose. 2007;6(1): 39-48.
• Hekimoğlu S. Deri yaşlanmasına karşı 21. yüzyılın gerçeği: Kozmesötikler. Türkiye Klinikleri J Cosmetol. 1998;1(1):37-42.
• Tırnaksız F. Kozmetik ürünlerde kozmesötik olarak antioksidanların, peptit ve proteinlerin kullanımı ve önemi. Türkiye Klinikleri J Int Med Sci. 2006; 2(17):6-18.
• Tarımcı N. Kozmetik ürün formülasyonlarında yeni alternatifler: Kozmesötik maddeler. J Int Med Sci. 2006; 2(17):1-5.
• Yazan Y. Cilt yaşlanması karşıtı dermakozmetik ürünlerde gelecek jenerasyon. J Med Sci. 2008; 28:182-185.
• Özer Ö. Yüz bakımında kullanılan yaşlanma karşıtı kozmesötikler. J Med Sci. 2009; 29(5):40-43.
• Chasteen AL. Age and antiaging technique influence reactions to age concealment. J Gerontol B Psychol Sci Soc Sci. 2011; 66:719-724.
• Fong P,Tong HH. In silico prediction of the cosmetic whitening effects of naturally occurring lead compounds. Nat Prod Commun. 2012; 7:1287-1294.
• Ankley GT, Bennett RS, Erickson RJ, Hoff DJ, Hornung MW, Johnson RD, Mount DR, Nichols JW,Russom CL, Schmieder PK, Serrano JA, Tietge JE, Villeneuve DL. Adverse out come pathways: A conceptual frame work to support ecotoxicology research and risk assessment. Environ Toxicol Chem. 2010; 29:730-741.
• Cronin MTD, Madden JC. In Silico Toxicology—An Introduction. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge: RSC Publishing. 2010. p. 1-10.
• Dimitrov S, Mekenyan O. An Introduction to Read-Across for the Prediction of the Effects of Chemicals. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge: RSC Publishing. 2010. p. 372-384.
• Cronin MTD, Bajot F, Enoch SJ, Madden JC, Roberts DW, Schwöbel J. The In Chemico–In Silico Interface: Challenges for integrating experimental and computational chemistry to identify toxicity. ATLA 2009; 37:513-521.
• Zhai H, Maibach HI. Skin antioxidants. Cosm&Toilet. 2002;117(8):28- 32.
• Fox C. α-Lipoicacid and other topics. Cosm&Toilet. 2005;120(2):36-40.
• Lazarus MC, Baumann LS. The use of cosmeceutical moisturizers. Dermatologic Therapy. 2001;14(3):200-207.
• Weber SU, Saliou C, Packer L. Antioxidants. In: Barel AO ed. Handbook of Cosmetic Science and Technology. New York: Marcel Dekker, Inc. 2001. p.299-310.
• Secchi G. Role of protein in cosmetics. Clinics in Dermatology. 2008;26(4):321-325.
• Ruiz MA, Clares B, Morales ME, Cazalla, S, Gallardo V. Preparation and stability of cosmetic formulations with an anti-aging peptide.J Cosmet Sci. 2007;58(2):157-171.
• Ditre CM, Griffin TD, Murphy GF, Sueki H, Telegan B, Johnson WC, Yu RJ, Van Scott EJ. Effects of alfahydroxy acids on photoaged skin: A pilot clinical, histologic and structural study. J Am Acad Dermatol. 1996;34:187-195.
• Moghimipour E.Hydroxy acids, the most widely used anti-aging agents. Jundishapur J Nat Pharm Prod. 2012;7(1):9-10.
• Rheins LA. Generating and screening a library of novel cosmeceuticals. Cosm&Toilet. 2003;118(4):32-36.
• Schmid D, Zulli F. Topically applied soy isoflavones increase skin thickness. Cosm&Toilet. 2002;117(6):45-50.
• Algın Yapar E, İnal Ö, Erdal MS. Design andin vivo evaluation of emulgel formulations including green tea extract and rose oil. Acta Pharm. 2013;63(4):531-543.
• Lupu MP. Antioxidants and vitamins in cosmetics. Clin Dermatol. 2001; 19:467-473.
• Svobodova A, Psotová J, Walterová D. Natural phenolics in the prevention of UV-induced skin damage. Biomed Pap Med Fac Univ Palacky Olomouc Czech Repub. 2003;147(2):137-145.
• Rogers NE. Integrative management of hair loss and hair care. In: Norman RA, Shenefelt PD, Rupani RN, eds. Integrative Dermatology. New York: Oxford University Press, 2014. p.242-261.
• Jerry L, McCullough JL, Garcia RL, Reece B. Clinicalstudy of safety and efficacy of using topical kinetin 0.1% (kinerase) to treatphoto damaged skin. J Cosmetol 2003;4(2):80-84.
• Holk DEE, Ng JD. Facial skin rejuvenation. Current Opinion in Ophthalmology. 2003;14(5):246-252.
• Partial Agreement Division in the Social and Public Health Field and Council of Europe. Active ingredients used in cosmetics: Safety survey. Strasbourg: Council of Europe Publishing; 2008. 6 p.
• Hyde KD, Bahkali AH, Moslem MA. Fungi an unusual source for cosmetics. Fungal Diversity. 2010;43(1):1-9.
• Khan IA, Abourashed EA. Leung`s Encylopedia of Common Natural Ingredients-Used in Food, Drugs and Cosmetics. 3rd Edition. Hoboken: John Wiley & Sons, Inc. 2011. p.10-191.
• Gleeson MP, Hersey A, Hannongbua S. In-silico ADME models: A general assessment of their utility in drug discovery applications. Curr Top Med Chem. 2011;3(4):358-381.
• Ribechini E, Modugno F, Perez-Arantegui J, Colombini MP. Discovering the composition of ancient cosmetics and remedies: Analytical techniques and materials. Anal Bioanal Chem. 2011;401:1727-1738.
• Ölgen S. Comparison of some 3-(substituted-benzylidene)-1,3- dihydro-indolin derivatives as ligands of tyrosine kinase based on binding model studies and biological assay. Archives Pharmacal Research. 2006;29 (11):1006-1017.
• Ölgen S, Gratz A, Kılıç Kurt Z, Jose J. Molecular modeling based approach and in vitro assay of N-substituted indole-2 and 3-carboxamide derivatives as human protein kinase CK2 inhibitors. Acta Chimica Slovenica. 2013;60:628-635.
• Dincer S, Cetin KT, Onay-Besikci A, Ölgen S. Synthesis, biological evaluation and docking studies of newpyrrolo-[2,3-d] pyrimidine derivatives as Srcfamily-selective tyrosinekinase inhibitors. J Enzym Inhib Med Chem. 2013;28(5):1080-1087.
• Martin YC. 3D QSAR: Current State, Scopeand Limitations. In: Kubinyi H, Folkers G, Martin YC, eds. 3D QSAR in Drug Design. Vol 3. New York: Kluwer Academic Publishers, 1998. 3 p.
• Schlick T. Similarity and Diversity in Chemical Design. In: Antman SS, Marsden JE, Sirovich L, eds. Molecular Modeling and Simulation: An Inter disciplinary Guide. 2nd ed. New York: Springer; 2010. p. 523-551.
• Pichert A, Samsonov SA, Theisgen S, Thomas L, Baumann L, Schiller J, Beck-Sickinger AG, Huster D, Pisabarro MT. Characterization of the interaction of interleukin-8 with hyaluronan, chondroitin sulfate, dermatan sulfate and their sulfated derivatives by spectroscopy and molecular modeling. Glycobiology 2012; 22(1):134-145.
• Anselmi C, Centini M, Ricci M, Buonocore A, Granata P, Tsuno T, Facino, RM. Analytical characterization of a ferulicacid/gamma-cyclo dextrin in clusion complex. J Pharm Biomed Anal. 2006;40:875-881.
• Vogelgesang B, Bonnet I, Godard N, Sohm B, Perrier E. Invitroand in vivo efŞcacy of sulfo-carrabiose, a sugar-based cosmetic in gredient with anti-cellulite properties. Int J Cosmet Sci. 2011;33:120-125.
• Papa E, Luini M, Gramatica P. Quantitative structure-activity relationship modelling of oral acutetoxicity and cytotoxic activity of fragrance materials in rodents. SAR QSAR Environ Res. 2009;20(7- 8):767-779.
• COSMOS. Integrated In Silico Models for the Prediction of Human Repeated Dose Toxicity of COS Metics to Optimise Safety. European Union Online Resources. Erişim adresi ve son erişim tarihi: http:// www.cosmostox.eu/ 23.05.2014.