Integration of Hybridization Strategies in Pyridine–Urea Scaffolds for Novel Anticancer Agents: Design, Synthesis, and Mechanistic Insights

Integration of Hybridization Strategies in Pyridine–Urea Scaffolds for Novel Anticancer Agents: Design, Synthesis, and Mechanistic Insights

Annually, millions of new cancer cases are reported, leading to millions of deaths worldwide. Among the newly reported cases, breast and colon cancers prevail as the most frequently detected variations. To effectively counteract this rapid increase, the development of innovative therapies is crucial...

Full description

Bibliographic Details
Main Authors:	Sreenivasulu Godesi, Hossam Nada, Joohan Lee, Joon-Hee Kang, Soo-Youl Kim, Yongseok Choi, Kyeong Lee
Format:	Article
Language:	English
Published:	MDPI AG 2023-06-01
Series:	Molecules
Subjects:	hybridization strategy pyridine–urea anticancer agents molecular docking molecular dynamics MM–GBSA
Online Access:	https://www.mdpi.com/1420-3049/28/13/4952

Similar Items

A Comprehensive In Silico Exploration of Pharmacological Properties, Bioactivities, Molecular Docking, and Anticancer Potential of Vieloplain F from <i>Xylopia vielana</i> Targeting B-Raf Kinase
by: Syed Shams ul Hassan, et al.
Published: (2022-01-01)

Investigating the potential anticancer activities of antibiotics as topoisomerase II inhibitors and DNA intercalators: in vitro, molecular docking, molecular dynamics, and SAR studies
by: Faten Farouk, et al.
Published: (2023-12-01)

Anticancer potential of phytochemicals from Oroxylum indicum targeting Lactate Dehydrogenase A through bioinformatic approach
by: Sheikh Sunzid Ahmed, et al.
Published: (2023-01-01)

Interactions between DC-SIGN and the envelope protein from Dengue and Zika viruses: a structural perspective based on molecular dynamics and MM/GBSA analyses
by: Bruno Stein Barbosa Menechino, et al.
Published: (2023-12-01)

In Silico Investigations on the Synergistic Binding Mechanism of Functional Compounds with Beta-Lactoglobulin
by: Tong Meng, et al.
Published: (2024-02-01)

In silico Analysis Revealed Potential Anti-SARS-CoV-2 Main Protease Activity by the Zonulin Inhibitor Larazotide Acetate
by: Simone Di Micco, et al.
Published: (2021-01-01)

Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects
by: Eslam B. Elkaeed, et al.
Published: (2022-07-01)

Integrating computational methods guided the discovery of phytochemicals as potential Pin1 inhibitors for cancer: pharmacophore modeling, molecular docking, MM-GBSA calculations and molecular dynamics studies
by: Abdulrahim A. Alzain, et al.
Published: (2024-01-01)

The anticancer potential of chemical constituents of Moringa oleifera targeting CDK-2 inhibition in estrogen receptor positive breast cancer using in-silico and in vitro approches
by: Rida Sultan, et al.
Published: (2023-11-01)

Anticancer Evaluation of 4-substituted-<i>N</i>-(quinolin-8-yl)pyridine-3-sulfonamides
by: Krzysztof Szafrański, et al.
Published: (2022-11-01)

In-silico study MM/GBSA binding free energy and molecular dynamics simulation of some designed remdesivir derivatives as the inhibitory potential of SARS-CoV-2 main protease
by: Maryam Abbasi, et al.
Published: (2024-01-01)

Peptide Derivatives of the Zonulin Inhibitor Larazotide (AT1001) as Potential Anti SARS-CoV-2: Molecular Modelling, Synthesis and Bioactivity Evaluation
by: Simone Di Micco, et al.
Published: (2021-08-01)

Screening a Panel of Topical Ophthalmic Medications against MMP-2 and MMP-9 to Investigate Their Potential in Keratoconus Management
by: Amany Belal, et al.
Published: (2022-06-01)

In silico studies of Ruellia tuberosa L. compounds as aldose reductase, dipeptidyl peptidase 4, and α-glucosidase inhibitors against type 2 diabetes mellitus
by: Ekowati Retnaningtyas, et al.
Published: (2024-07-01)

Based on the Virtual Screening of Multiple Pharmacophores, Docking and Molecular Dynamics Simulation Approaches toward the Discovery of Novel HPPD Inhibitors
by: Ying Fu, et al.
Published: (2020-08-01)

Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free Energies
by: Yiwen Wang, et al.
Published: (2023-06-01)

Elucidation of Teicoplanin Interactions with Drug Targets Related to COVID-19
by: Faizul Azam
Published: (2021-07-01)

The Use of Molecular Dynamics Simulation Method to Quantitatively Evaluate the Affinity between HBV Antigen T Cell Epitope Peptides and HLA-A Molecules
by: Xueyin Mei, et al.
Published: (2022-04-01)

New solid phase methodology for the synthesis of biscoumarin derivatives: experimental and in silico approaches
by: Elham Zarenezhad, et al.
Published: (2022-07-01)

Synthesis and Characterisation of Platinum(II) Diaminocyclohexane Complexes with Pyridine Derivatives as Anticancer Agents
by: Brondwyn S. McGhie, et al.
Published: (2023-12-01)

Investigating the Mechanism of Action of Anti-Dengue Compounds as Potential Binders of Zika Virus RNA-Dependent RNA Polymerase
by: Thamir A. Alandijany, et al.
Published: (2023-07-01)

Identification of Selective BRD9 Inhibitor via Integrated Computational Approach
by: Maria Mushtaq Ali, et al.
Published: (2022-11-01)

Prediction of Drug Potencies of BACE1 Inhibitors: A Molecular Dynamics Simulation and MM_GB(PB)SA Scoring
by: Mazen Y. Hamed
Published: (2020-12-01)

A Computer-Based Methodology to Design Non-Standard Peptides Potentially Able to Prevent HOX-PBX1-Associated Cancer Diseases
by: Maria Rita Gulotta, et al.
Published: (2021-05-01)

Marine-derived sea urchin compounds as potential anti-cancer drug candidate against colorectal cancer: In silico and in vitro studies
by: Mohammad Habibur Rahman Molla, et al.
Published: (2023-09-01)

Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies
by: Olakunle Bamikole Afolabi, et al.
Published: (2023-06-01)

An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings
by: Irene Maffucci, et al.
Published: (2018-03-01)

Multi-Targeting Approach in Selection of Potential Molecule for COVID-19 Treatment
by: Varalakshmi Velagacherla, et al.
Published: (2023-01-01)

Synthesis of novel thiourea-/urea-benzimidazole derivatives as anticancer agents
by: Siddig Lamia A., et al.
Published: (2021-10-01)

Hit Identification of a Novel Quinazoline Sulfonamide as a Promising EphB3 Inhibitor: Design, Virtual Combinatorial Library, Synthesis, Biological Evaluation, and Docking Simulation Studies
by: Kyeong Lee, et al.
Published: (2021-11-01)

Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process
by: Md Rifat Hasan, et al.
Published: (2022-06-01)

Design, Synthesis and Anticancer Activity of a New Series of <i>N</i>-aryl-<i>N</i>′-[4-(pyridin-2-ylmethoxy)benzyl]urea Derivatives
by: Shicheng Hou, et al.
Published: (2021-06-01)

Design, synthesis and biological evaluation of aryl urea derivatives of oxazole-pyrimidine as anticancer agents
by: Veeranjaneyulu Pattabi, et al.
Published: (2024-01-01)

Structure-Based Design, Docking and Binding Free Energy Calculations of A366 Derivatives as Spindlin1 Inhibitors
by: Chiara Luise, et al.
Published: (2021-05-01)

Computational Insights into the Sequence-Activity Relationships of the NGF(1–14) Peptide by Molecular Dynamics Simulations
by: Serena Vittorio, et al.
Published: (2022-09-01)

Multitarget Potential of Phytochemicals from Traditional Medicinal Tree, <i>Terminalia arjuna</i> (Roxb. ex DC.) Wight & Arnot as Potential Medicaments for Cardiovascular Disease: An In-Silico Approach
by: Vikas Kumar, et al.
Published: (2023-01-01)

In vitro and in silico inhibition performance of choline against CYP1A2, CYP2D6 and CYP3A4
by: Emilio Mateev, et al.
Published: (2022-12-01)

3-aryl-4-(3,4,5-trimethoxyphenyl)pyridines inhibit tubulin polymerisation and act as anticancer agents
by: Chao Wang, et al.
Published: (2024-12-01)

Synthesis, In Vitro Evaluation and Molecular Docking Studies of Novel Thiophenyl Thiazolyl-Pyridine Hybrids as Potential Anticancer Agents
by: Fayza O. Ashmawy, et al.
Published: (2023-05-01)

Docking and MM study of non-structural protein (NS5) of Japanese Encephalitis Virus (JEV) with some derivatives of adenosyl
by: Rakesh Kumar Tiwari, et al.
Published: (2023-11-01)