Characterization of fenugreek and its natural compounds targeting AKT-1 protein in cancer: Pharmacophore, virtual screening, and MD simulation techniques

Characterization of fenugreek and its natural compounds targeting AKT-1 protein in cancer: Pharmacophore, virtual screening, and MD simulation techniques

Objective: Cancer is the second biggest cause of death in humans. Rapid advancements in clinical bioinformatics and high-throughput proteomics technology are essential tools and methodologies for cancer research. Medicinal plants are considered operative therapeutic agents that are utilized for nove...

Full description

Bibliographic Details
Main Authors:	Hafiz Muhammad Ahmad, Muhammad Abrar, Osheen Izhar, Imran Zafar, Mohd Ashraf Rather, Amer M. Alanazi, Abdul Malik, Ahmar Rauf, Mashooq A. Bhat, Tanveer A. Wani, Azmat Ali Khan
Format:	Article
Language:	English
Published:	Elsevier 2022-08-01
Series:	Journal of King Saud University: Science
Subjects:	Docking analyses AutoDock Vina AKT serine/threonine kinase Virtual screening Pharmacophore modeling Anticancer
Online Access:	http://www.sciencedirect.com/science/article/pii/S1018364722003676

Similar Items

Development of A. solani β-tubulin models and comparison of docking results for benzo[d]azoles derivatives as potential antifungal agents
by: Konstantin L. Obydennov, et al.
Published: (2024-01-01)

AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4
by: Mario S. Valdés-Tresanco, et al.
Published: (2020-09-01)

Accelerating AutoDock Vina with GPUs
by: Shidi Tang, et al.
Published: (2022-05-01)

VSpipe-GUI, an Interactive Graphical User Interface for Virtual Screening and Hit Selection
by: Rashid Hussain, et al.
Published: (2024-02-01)

Evaluation of the binding performance of flavonoids to estrogen receptor alpha by Autodock, Autodock Vina and Surflex-Dock
by: Qiao Xue, et al.
Published: (2022-03-01)

The Performance of Several Docking Programs at Reproducing Protein–Macrolide-Like Crystal Structures
by: Alejandro Castro-Alvarez, et al.
Published: (2017-01-01)

Consensus combining outcomes of multiple ensemble dockings: examples using dDAT crystalized complexes
by: Fabiani Triches, et al.
Published: (2022-01-01)

Natural Products as Chemopreventive Agents by Potential Inhibition of the Kinase Domain in ErbB Receptors
by: Maria Olivero-Acosta, et al.
Published: (2017-02-01)

Potential effect of luteolin, epiafzelechin, and albigenin on rats under cadmium-induced inflammatory insult: In silico and in vivo approach
by: Andleeb Shahzadi, et al.
Published: (2023-03-01)

Comparing AutoDock and Vina in Ligand/Decoy Discrimination for Virtual Screening
by: Tatiana F. Vieira, et al.
Published: (2019-10-01)

Virtual screening, pharmacokinetics, and molecular dynamics simulations studies to identify potent approved drugs for Chlamydia trachomatis treatment
by: Emmanuel Israel Edache, et al.
Published: (2021-10-01)

Identification of Novel Molecular Targets of Four Microcystin Variants by High-Throughput Virtual Screening
by: Claudia Tapia-Larios, et al.
Published: (2022-03-01)

An accurate and universal protein-small molecule batch docking solution using Autodock Vina
by: Xinhao Che, et al.
Published: (2023-09-01)

In silico and in vitro studies of lupeol and iso-orientin as potential antidiabetic agents in a rat model
by: Malik A, et al.
Published: (2019-05-01)

EasyDock: customizable and scalable docking tool
by: Guzel Minibaeva, et al.
Published: (2023-11-01)

Homology Modelling, Molecular Docking and Molecular Dynamics Simulation Studies of CALMH1 against Secondary Metabolites of <i>Bauhinia variegata</i> to Treat Alzheimer’s Disease
by: Noopur Khare, et al.
Published: (2022-06-01)

In-silico and in-vitro studies on the efficacy of mangiferin against colorectal cancer
by: Rohini Samadarsi, et al.
Published: (2022-06-01)

Advancements and novel approaches in modified AutoDock Vina algorithms for enhanced molecular docking
by: Arkadeep Sarkar, et al.
Published: (2024-01-01)

ReverseDock: a web server for blind docking of a single ligand to multiple protein targets using AutoDock Vina
by: Fabian Krause, et al.
Published: (2023-10-01)

Molecular Human Targets of Bioactive Alkaloid-Type Compounds from <i>Tabernaemontana cymose</i> Jacq.
by: Andrés Oliveros-Díaz, et al.
Published: (2021-06-01)

Assessing Molecular Docking Tools to Guide the Design of Polymeric Materials Formulations: A Case Study of Canola and Soybean Protein
by: Frage Abookleesh, et al.
Published: (2022-09-01)

Phytochemical analysis and evaluation of antibacterial activity of Moringa oleifera extracts against gram-negative bacteria: an in vitro and molecular docking studies
by: Ganjo Aryan R., et al.
Published: (2022-12-01)

Hasil In Silico Senyawa Z12501572, Z00321025, SCB5631028 dan SCB13970547 dibandingkan Turunan Zerumbon terhadap Human Liver Glycogen Phosphorylase (1l5Q) sebagai Antidiabetes
by: Fitri Kusvila Aziz, et al.
Published: (2016-11-01)

A Molecular Docking Study of Human STEAP2 for the Discovery of New Potential Anti-Prostate Cancer Chemotherapeutic Candidates
by: Timothy Ongaba, et al.
Published: (2022-05-01)

PyPLIF HIPPOS and Receptor Ensemble Docking Increase the Prediction Accuracy of the Structure-Based Virtual Screening Protocol Targeting Acetylcholinesterase
by: Enade P. Istyastono, et al.
Published: (2022-09-01)

AUTODOCK VINA AS A TRAINING MODE OF THE FUTURE TEACHERS OF NATURAL SCIENCES
by: Liliia V. Reznichenko
Published: (2013-12-01)

In Silico, Ex Vivo and In Vivo Studies of Roflumilast as a Potential Antidiarrheal and Antispasmodic agent: Inhibition of the PDE-4 Enzyme and Voltage-gated Ca++ ion Channels
by: Najeeb Ur Rehman, et al.
Published: (2020-02-01)

Comprehensive structural and functional analysis of hVEGFR1: Insights into phosphorylation, molecular interactions, and potential inhibitors through docking and dynamics simulations
by: Manne Munikumar, et al.
Published: (2024-01-01)

Performance evaluation of flexible macrocycle docking in AutoDock
by: Matthew Holcomb, et al.
Published: (2022-01-01)

In silico study of fucoxanthin as a tumor cytotoxic agent
by: Hedi I Januar, et al.
Published: (2012-01-01)

Parallel multi-swarm cooperative particle swarm optimization for protein–ligand docking and virtual screening
by: Chao Li, et al.
Published: (2022-05-01)

Structural insights into the polypharmacological activity of quercetin on serine/threonine kinases
by: Baby B, et al.
Published: (2016-09-01)

In silico Discovery of Novel FXa Inhibitors by Pharmacophore Modeling and Molecular Docking
by: Yinglan Pu, et al.
Published: (2017-06-01)

Synthesis, in-vitro antitubercular, antifungal activities and in silico molecular docking study of Chalcone derivatives from 1-(2'-Hydroxyphenyl)-3-(substituted-phenyl)-2-propenone.
by: Arnold Mulula, et al.
Published: (2023-08-01)

Protein-Ligand Blind Docking Using QuickVina-W With Inter-Process Spatio-Temporal Integration
by: Hassan, Nafisa Mohamed, et al.
Published: (2018)

Docking Study to Predict the Efficacy of Phosphatidylinositol 3-Kinase α Inhibitors
by: Mahmoud A. Chawsheen, et al.
Published: (2019-12-01)

Predicting target profiles with confidence as a service using docking scores
by: Laeeq Ahmed, et al.
Published: (2020-10-01)

mPGES-1 Inhibitor Discovery Based on Computer-Aided Screening: Pharmacophore Models, Molecular Docking, ADMET, and MD Simulations
by: Qiqi Huang, et al.
Published: (2023-08-01)

Ligand-based pharmacophore modeling and QSAR approach to identify potential dengue protease inhibitors
by: Anushka A. Poola, et al.
Published: (2023-02-01)

PyPLIF HIPPOS-Assisted Prediction of Molecular Determinants of Ligand Binding to Receptors
by: Enade P. Istyastono, et al.
Published: (2021-04-01)