FTIR-ATR, DFT Studies of Adapalene 0.1% and Benzoyl peroxide 2.5% gel and its Efficacy in the Treatment of Acne Vulgaris
Padmavathi R1*, Rajamannan B2, Gunasekaran S3, Ramkumar G.R4, Sankari G5, Muthu S6
1 Department of Physics, Meenakshi Sundararajan Engineering College, Kodambakkam, Chennai, 600024, TN, India.
Pathmavati@gmail.com
2 Department of Engineering physics, FEAT Annamalai University, Annamalai Nagar, 608002,
Chidambaram, TN, India. rajamannan1@gmail.com
3 Research and development St. Peter’s Institute of Higher Education and Research, St. Peter’s
University, Avadi, Chennai, 600054, TN, India. deanresearchspu@gmail.com
4 Department of Physics, C. Kandaswaminaidu College for Men, Anna Nagar East, Chenna-600102,
TN, India. gr.ramkumaar@yahoo.com
5 Department of Physics, Meenakshi College for Women's, Kodambakkam, Chennai-600024, TN, India.
gsankarik@gmail.com
6 Department of physics, Govt. Thirumagal Mills College, Gudiyatham-632602, Vellore, TN, India.
mutgee@gmail.com
Correspondence: pathmavati@gmail.com
Abstract
Adapalene 0.1% and Benzoyl Peroxide 2.5 % (ADP+BPO) is a topical gel used in the treatment of acne vulgaris. In this study, the experimental and theoretical spectroscopic studies of the gel ADP + BPO using FTIR-ATR technique were carried out. The geometrical parameters and spectroscopic analysis were performed using DFT methods by RHF/6-31G basis sets. The optimized geometrical parameters, vibrational wavenumbers of the normal modes, Mulliken atomic charges, HOMO-LUMO, MESP, etc., of the compound, were also calculated. Including, the present study is to evaluate the safety and efficacy of the (ADP+BPO) fixed-dose combination, in a few teenage boys and girls (both male and female) for the treatment of Acne vulgaris. In diagnosing all diseases, the blood serves as the important metabolic transport system in every human body. Instead of analyzing blood to diagnose Acne Vulgaris, hair is a tissue sample used to detect acne vulgaris using FTIR-ATR spectroscopic technique. The Biomolecular changes due to disease, acne vulgaris present in the blood, hair that looks like blood will also reflect the same Biomolecular changes present in the blood. A single scalp hair was collected from 20 male and female subjects between the ages group of 20-25. On a daily basis, a combination of ADP+BPO was applied on the face for three months. After the medication, FTIR spectra of the Acne vulgaris, hair samples (Post-treatment) were recorded in the mid-infrared region, and the biomarkers for the acne vulgaris samples with specific peaks during the before treatment (Pre-treatment) were analyzed and compared with, hair samples of healthy subjects. Some of the biomarkers such as R1 = I 3264/2864, R2 = I 1633/2864, R3 = I 1516/2864, and R4 = I 1454/2864 were used as diagnostic parameters, the significance of the intensity ratio results were estimated using dependent t-test statistic method. For the statistical interpretation, a low p-value (p<0.05) is taken as statistically significant.
Keywords: Acne Vulgaris, ADP+BPO, FTIR-ATR, DFT, Scalp hair tissues, Biomarker.
