Date of Publication
7-2026
Document Type
Bachelor's Thesis
Degree Name
Bachelor of Science in Biology major in Medical Biology
Subject Categories
Biology
College
College of Science
Department/Unit
Biology
Thesis Advisor
Florabelle Q. Castañeda
Defense Panel Chair
Jubert C. Marquez
Defense Panel Member
Jubert C. Marquez
Mariquit M. De Los Reyes
Paul Benedic U. Salvador
Abstract (English)
Psoriasis and atopic dermatitis are skin disorders characterized by the dysregulation of immune responses combined with the overexpression of inflammatory mediators such as S100A8/A9 and interleukin-7 (IL-7). This study analyzes the molecular interactions of daidzein, an isoflavone derived from Glycine max, against S100A8/A9, IL-7/IL-7R, and IL-7R through an in silico investigation, such as molecular docking and ADMETox analysis. The protein structures for the study were obtained from a publicly available database and were prepared using PyMol and AutoDock tools. Due to a lack of information on the inflammatory targets binding sites, blind docking was conducted to evaluate binding affinity and interaction profiles between the structures, along with positive controls, paquinimod and tofacitinib, and negative control, DMSO. Based on the results of the molecular docking and compared against the positive and negative controls, daidzein demonstrated a favorable binding affinity towards S100A8/A9, IL-7R and IL-7/IL-7R. S100A8/A9 against daidzein has a binding affinity of -7.64 kcal/mol, ΔGbind of -5.49 kcal/mol, Ki value of 95.33 µM, and a final intermolecular energy of -6.38 kcal/mol. It has almost the same docking results to its positive control, paquinimod. Likewise, daidzein against IL-7/IL-7R had comparable docking results to its positive control/pathway-level reference, tofacitinib. Daidzein with IL-7/IL-7R has a ΔGbind of -4.77 kcal/mol, Ki value of 321.30 µM, and a final intermolecular energy of -5.66 kcal/mol. Though, it outperformed tofacitinib in its binding affinity (-7.16 kcal/mol). This indicates potential for further laboratory studies as daidzein compared well against the established positive controls. Additionally, IL-7/IL-7R was compared to the binding profile of the lone receptor, IL-7R against daidzein, with a binding affinity of -6.46 kcal/mol, a ΔGbind of -5.02 kcal/mol, Ki value of 209.35 µM, and a final intermolecular energy of -5.91 kcal/mol. Because IL-7//IL-7R and IL-7R had similar results, their 2D models were analyzed. This revealed IL-7R to be more favorable as it did not possess any interactions with steric hindrance and repulsion. Additionally, S100A8/A9 was seen to be the most favorable out of all of the models because of its diverse interaction profile, relying the least on van der Waals forces. Moreover, the ADME analysis highlights daidzein’s overall applicability with several favorable pharmacokinetic properties being shown, such as good gastrointestinal absorption, lipophilicity, solubility, and compliance with drug-likenness criteria. As a whole, the results suggest the promising application of daidzein with its anti-inflammatory capabilities and drug-like characteristics as a potential compound in exploring the management of psoriasis and atopic dermatitis.
Abstract Format
html
Abstract (Filipino)
Ang psoriasis at atopic dermatitis ay mga sakit sa balat na inilalarawan ng negatibong regulasyon na nagdudulot sa pagkasira ng balanseng tugon ng immune system sa sobrang pagpapahayag ng cytokines tulad ng interleukin-7 (IL-7/IL-7R), interleukin-7R (IL-7R) at S100A8/A9. Ang pag-aaral na ito ay nagsusuri sa mga inaasahang moleukular na interaksyon on ng daidzein, isang isoflavone na hango mula sa Glycine max, sa pamamagitan ng isang in silico na imbestigasyon at pagsusuri ng ADME Tox. Ang mga istruktura ng protina sa pag-aaral nito ay nakuha mula sa mga pampublikong database. Ang mga inflammatory mediator na IL-7/IL-7R, S100A8/A9, IL-7R, at daidzein ay inihanda para sa pananaliksik gamit ng PyMol at AutoDock. Dahil sa kakulangan ng impormasyon tungkol sa mga binding site ng mga biomarker, isinagawa ang blind docking upang masuri ang binding affinity, katatagan, at ang mga katangian ng mga interaksyon sa pagitan ng mga istruktura kasabay na rin ang mga positibo at negatibong kontrol. Batay sa mga resulta ng blind docking, at kapag na ikumpara sa mga positibo at negatibong control, ang binding affinity ng daidzein ay ipinakita na mataas ang binding affinity tungo sa S100A8/A9, IL-7R at IL-7/IL-7R at sa gayon ay nagpapahiwatig ng matatag na ng mga ligand-protein interaksyon. Batay sa mga resulta ng molecular docking at kapag ikinumpara laban sa mga positive at negative control, nagpakita ang daidzein ng kanais-nais na binding affinity para sa S100A8/A9, IL-7R, at IL-7/IL-7R. Ang S100A8/A9 laban sa daidzein ay may binding affinity na -7.64 kcal/mol, ΔGbind na -5.49 kcal/mol, Ki na 95.33 µM, at final intermolecular energy na -6.38 kcal/mol. Halos kapareho ito ng mga resulta ng docking sa positive control nitong paquinimod. Gayundin, ang daidzein laban sa IL-7/IL-7R ay may maihahambing na resulta ng docking sa positive control/pathway-level reference nitong tofacitinib. Ang daidzein kasama ang IL-7/IL-7R ay may ΔGbind na -4.77 kcal/mol, Ki na 321.30 µM, at final intermolecular energy na -5.66 kcal/mol. Bagama't ganoon, hihigitan nito ang tofacitinib sa binding affinity nito (-7.16 kcal/mol). Ipinahihiwatig nito ang potensyal para sa mga susunod pang pagsusuri sa laboratoryo sapagkat mahusay na nakipagsabayan ang daidzein laban sa mga itinatag na positive control. Bukod dito, ikinumpara ang IL-7/IL-7R sa binding profile ng nakahiwalay na reseptor na IL-7R laban sa daidzein, na may binding affinity na -6.46 kcal/mol, ΔGbind na -5.02 kcal/mol, Ki na 209.35 µM, at final intermolecular energy na -5.91 kcal/mol. Dahil magkatulad ang resulta ng IL-7/IL-7R at IL-7R, sinuri ang kani-kanilang mga 2D model. Ibinunyag nito na mas kanais-nais ang IL-7R sapagkat wala itong taglay na mga interaksyon na may steric hindrance at repulsion. Dagdag pa rito, nakitang ang S100A8/A9 ang pinakakanais-nais sa lahat ng modelo dahil sa iba't ibang uri ng sangkap ng interaction profile nito, na pinakakaunti ang pagdepende sa mga van der Waals force. Upang mabigyan ng diin ang pag-aaral na ito, pinapakita ng ADME analysis ang pangkalahatang aplikibilidad ng daidzein na may ilang mga paborableng katangian ng pharmacokinetic na ipinakita, tulad ng mahusay na gastrointestinal absorption, lipophilicity, solubility, at pagsunod sa mga tuntunin ng drug likeness. Sa kabuuan, iminungkahi ng mga resulta ng pag-aaral na ito ang kaakit-akit na paggamit ng daidzein dahil sa mga kakayahan nitong anti-inflammatory at mga katangiang tulad ng droga bilang isang potensyal na tambalang pananaliksik sa pamamahala ng psoriasis at atopic dermatitis.
Abstract Format
html
Language
English
Format
Electronic
Keywords
Psoriasis; Skin—Inflammation; Biochemical markers
Recommended Citation
Velez, Y. G., Arias, J. G., Tan, K., & Santos, G. O. (2026). In silico investigation of daidzein from Glycine max (L.) Merr interacting with selected shared inflammatory targets between psoriasis and atopic dermatitis. Retrieved from https://animorepository.dlsu.edu.ph/etdb_bio/231
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Embargo Period
8-21-2027
