همایش ملی بیوانفورماتیک ایران

صفحه اصلی / 4th international edition and 13th Iranian Conference on Bioinformatics

Curcumin’s Journey Through Cellulose: Binding Dynamics Across Cellulose-derived Bio-Nanofibers

نویسندگان :

Ayla Esmaeilzadeh¹ Maryam Azimzadeh Irani² Mehdi Jahanfar³ Naser Farrokhi⁴

1- Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran, Iran. 2- Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran, Iran. 3- Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran, Iran. 4- Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran, Iran.

کلمات کلیدی :

Curcumin،Cellulose Nanofibers،Molecular Docking،Acetylation،Hydroxypropyl Methylation

چکیده :

Curcumin is a polyphenolic compound extracted from Curcuma longa with promising anti-cancer and anti-inflammatory properties (Karaboga Arslan et al., 2022; Zoi et al., 2021). The bioavailability of curcumin is limited due to its short half-life, low solubility, instability, rapid metabolism, and systemic clearance. Therefore, developing drug delivery systems for the efficient transfer of curcumin would be eminent (Hardwick et al., 2021; Huang et al., 2023; Tabanelli and Brogi, 2021). A way forward would be using cellulosic compounds as it has been proposed a well-suited candidate for drug-delivery applications. Cellulose, with its hydrophilicity, superior mechanical qualities, biocompatibility, high water retention, surface modification, and slow drug release abilities has been a prominent choice (Liu et al., 2021; Pandey, 2021; Raghav and Sharma, 2021; Wang et al., 2024). Additionally, cellulose can be surface-modified by chemical groups, promising greater possibilities in efficient and targeted drug-delivery applications (Khine and Stenzel, 2020; Lukova and Katsarov, 2023). In this structural study, different forms of cellulose were studied for their potential in drug delivery of curcumin. The 3D structures of cellulose fibers I (α and β), II, IIII, IVI, IVII, I triacetate, II triacetate, and II hydrate were obtained from the Polysac3db database (Sarkar and Pérez, 2012). Two common cellulose nanofiber arrangements in natural systems (cylindrical and planar) were obtained from a molecular dynamics study, validated by SEM analysis on electrospun cellulose nanofibers (Azimzadeh Irani et al., 2023). The 2D structures of curcumin (PubChem CID: 969516) and modified units of cellulose, namely methylcellulose, cellulose triacetate, hydroxypropyl methylcellulose, and hydroxyethyl cellulose were extracted from PubChem (PubChem CIDs: 51063134, 230396, 57503849, and 24846132, respectively) (PubChem). Subsequently, the 3D coordinates of these structures were generated using Open Babel (O’Boyle et al., 2011; OPENBABEL). The obtained structures were geometrically optimized using Avogadro with 1000 steps of Steepest Descent (Hanwell et al., 2012; Avogadro). Molecular dockings of curcumin and cellulose nanofibers were performed using AutoDock 4.2 and AutoDockTools (Morris et al., 2009). All dockings included 10 genetic algorithm runs with 25000000 as the maximum energy evaluations. The results were visualized using PyMOL (PyMOL). According to the results, cellulose II and Iβ fibers formed the strongest interactions with curcumin among the oligomeric structures, with binding energies of -5.84 and 5.31 kcal/mol, respectively. The results also demonstrated that the acetylation of cellulose I and II oligomers led to a higher affinity for curcumin. The binding energy of curcumin and cellulose I triacetate was -8.25 kcal/mol, followed by a binding energy of -7.70 kcal/mol in interaction with cellulose II triacetate. Moreover, when comparing the data obtained from cellulose units, hydroxypropyl methylation of cellulose resulted in the lowest binding energy with curcumin, -3.80 kcal/mol. This was compared to hydroxethylation, acetylation, and methylation on cellulose units, with curcumin binding energies of -3.74, -3.59, and -2.82 kcal/mol, respectively. This study demonstrates that different cellulose structures and specific surface modifications influence the binding affinity of curcumin. Cellulose fibers Iβ and II interact strongly with curcumin, while acetylation and hydroxypropyl methylation modifications on cellulose create even stronger candidates for curcumin delivery.

لیست مقالات

لیست مقالات بایگانی شده

Harnessing Deep Learning for Epitope Prediction in Immunoinformatics: A Novel Framework for Vaccine Design

Ali Rahmati hagh bonab - Hannaneh sadat Jalilzadeh

The Regulatory Role of DNA Methylation in Age-Related Macular Degeneration (AMD)

Shohreh Yazdani - Alireza Fotuhi Siahpirani

ATIC as a Theranostic Biomarker in Gastrointestinal Cancers: Insights from Autophagy Pathway Analysis

Pooya Jalali - Maryam Eghbali - Zahra Eghabli - Yasaman Gholinezhad - Zahra Salehi

Dysregulated genes in the fat tissue of children confer a risk of cancer

Armita Kakavand Hamidi - Mahsa Mohammad Amoli

Investigation of Missense Mutations in the SHBG Gene: Bioinformatic Analysis and Pathogenesis Prediction in binding and regulating the bioavailability of sex hormones

Mohammad Amin Shohadaee - Helena Choobineh - Mehri Khatami

Identification of potential RNA interference targets in bladder cancer through bioinformatics approaches

Sana Sajjadi - Mohammad ali Takhshid

Comprehensive Analysis of DCLK Family Kinases in Gastrointestinal Cancers and Neoplastic Progression

Zahra Salehi - Leili Rejali - Moein Piroozkhah - Pooya Jalali - Ali Aghajani - Mahsa Saeedi Niyasar - Binazir Khanabadi - Amir Sadeghi - Ehsan Nazemalhossein Mojarad

In silico analysis of Maize WRKY transcription factors in response to drought and salt stress

Majid NorouzI - Sahar Shahgoli - Bahram Baghban Kohnehrouz

Improved COVID‐19 Diagnosis Using a Hybrid Transfer Learning Model with Fuzzy Edge Detection on CT Scan Images

Hassan Salarabadi - Mohammad Saber Iraji - Mehdi Salimi - Mehdi Zoberi

Tailoring Stability of Keratinocyte Growth Factor Variants for Effective Wound Healing in Acidic Conditions

Mansoureh Shahbazi Dastjerdeh - Mohammadtaghi Borjian Boroujeni

بیشتر