همایش ملی بیوانفورماتیک ایران

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

Identification of a natural specific inhibitor for Akt1 protein through molecular docking studies and evaluation of DFT calculations and molecular dynamics simulations

نویسندگان :

Forough Pakzadi¹ Yaghub Pazhang² Ebrahim Nemati-Kande³

1- Department of Biology, Faculty of Science, Urmia University, Urmia, Iran 2- Department of Biology, Faculty of Science, Urmia University, Urmia, Iran 3- Department of Physical Chemistry, Faculty of Chemistry, Urmia University, Urmia, Iran

کلمات کلیدی :

AKT1،Zingiberene،Quercetin،Molecular Docking،DFT

چکیده :

The protein kinase B (Akt1) is a pivotal component in cellular signaling pathways and the regulation of cancer-related processes, establishing it as a vital target for the development of innovative therapeutic agents[1]. This research examines natural inhibitors, including quercetin, resveratrol, and zingiberene, to assess their interactions with Akt1 using molecular docking and free energy calculations density functional theory (DFT)[2]. Molecular docking[3] analysis indicated that all three compounds possess the ability to bind to Akt1's allosteric site, with quercetin displaying the strongest interaction due to its lower binding energy and more stable hydrogen bonding. Detailed evaluation of van der Waals and electrostatic forces through DFT calculations identified these factors as critical to the stability of the complexes. Although resveratrol and zingiberene also demonstrated significant interactions with Akt1, their binding energies and complex stabilities were comparatively weaker than those of quercetin. These findings suggest that quercetin holds substantial promise as a natural inhibitor for Akt1 and could serve as a cornerstone for developing anticancer therapies derived from natural compounds. This study not only emphasizes the therapeutic potential of quercetin but also highlights the indispensable role of molecular modeling and DFT calculations in elucidating protein-ligand interactions. These discoveries provide a foundation for subsequent experimental research and practical innovations in drug design.

لیست مقالات

لیست مقالات بایگانی شده

Validation of Prognostic Biomarkers in Pancreatic Cancer Through Multi-Dataset Analysis and Pathway Enrichment

Ana Roohani - Somayeh Reiisi

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

Mansoureh Shahbazi Dastjerdeh - Mohammadtaghi Borjian Boroujeni

Identifying mRNAs and miRNAs in extracellular vesicles through comparative transcriptome analyses of healthy and mastitic bovine milk

Farzad Ghafouri - Seyed Midia Pirkhezranian - Mostafa Sadeghi - Seyed Reza Miraei-Ashtiani - John P. Kastelic - Herman W. Barkema - Vahid Razban - Masoud Shirali

Exploring the Antibiotic Potential of Micromonospora

Niloufar Zamanpour - Najmeh Salehi - Javad Hamedi

A Contrastive Learning Framework for Single-Cell Multi-Omics Data Integration

Amir Ebrahimi - Alireza Fotuhi Siahpirani - Hesam Montazeri

Prediction of E8 mpox virus protein structure: a potential to design inhibitor

Mahsa Kazemi - Saeide Karimi - Maryam Kheirani nasab - Maryam Kazemi - Mahboobeh Nazari

DTMP-Prime: A Deep Transformer-based Model for Predicting Prime Editing Efficiency and PegRNA Activity

Roghayyeh Alipanahi - Leila Safari - Alireza Khanteymoori

Molecular docking and bioinformatics study of active compounds of thyme) Thymus vulgaris( in inhibiting COX-2 enzyme related to inflammatory diseases

Razieh Biglari Farash - Azizollah Kheiry - Najmaddin Mortazavi - Mohsen Sani khani

Enhancing the Clustering and Sorting Procedures in the MAGUS Method for Multiple Sequence Alignment

Masih Hajsaeedi - Mohsen Hooshmand

Study population structure in Iranian Arab horse breed by principal component analysis (PCA) and discriminant analysis of principal components (DAPC) methods using genomic data

Behkam Teymori - Hossein Moradi sharbabak - Mohammad Moradi sharbabak - Mohammad Bagher Zandi - Alireza Fotuhi Siahpirani

بیشتر

ثمین همایش، سامانه مدیریت کنفرانس ها و جشنواره ها - نگارش 42.7.0