Cargando…

Computer-Assisted Drug Discovery of a Novel Theobromine Derivative as an EGFR Protein-Targeted Apoptosis Inducer

The overexpression of the Epidermal Growth Factor Receptor (EGFR) marks it as a pivotal target in cancer treatment, with the aim of reducing its proliferation and inducing apoptosis. This study aimed at the CADD of a new apoptotic EGFR inhibitor. The natural alkaloid, theobromine, was used as a star...

Descripción completa

Detalles Bibliográficos
Autores principales:	Eissa, Ibrahim H, Yousef, Reda G, Elkaeed, Eslam B, Alsfouk, Aisha A, Husein, Dalal Z, Ibrahim, Ibrahim M, El-Mahdy, Hesham A, Elkady, Hazem, Metwaly, Ahmed M
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	SAGE Publications 2023
Materias:	Original Research
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10693208/ https://www.ncbi.nlm.nih.gov/pubmed/38046652 http://dx.doi.org/10.1177/11769343231217916

Ejemplares similares

Anticancer derivative of the natural alkaloid, theobromine, inhibiting EGFR protein: Computer-aided drug discovery approach
por: Eissa, Ibrahim H., et al.
Publicado: (2023)

A New Anticancer Semisynthetic Theobromine Derivative Targeting EGFR Protein: CADDD Study
por: Eissa, Ibrahim H., et al.
Publicado: (2023)

New Anticancer Theobromine Derivative Targeting EGFR(WT) and EGFR(T790M): Design, Semi-Synthesis, In Silico, and In Vitro Anticancer Studies
por: Elkaeed, Eslam B., et al.
Publicado: (2022)

Computer-assisted drug discovery (CADD) of an anti-cancer derivative of the theobromine alkaloid inhibiting VEGFR-2
por: Eissa, Ibrahim H., et al.
Publicado: (2023)

A Theobromine Derivative with Anticancer Properties Targeting VEGFR‐2: Semisynthesis, in silico and in vitro Studies
por: Eissa, Ibrahim H., et al.
Publicado: (2023)

Identification of new theobromine-based derivatives as potent VEGFR-2 inhibitors: design, semi-synthesis, biological evaluation, and in silico studies
por: Eissa, Ibrahim H., et al.
Publicado: (2023)

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

Design, synthesis, anti-proliferative evaluation, docking, and MD simulation studies of new thieno[2,3-d]pyrimidines targeting VEGFR-2
por: El-Metwally, Souad A., et al.
Publicado: (2023)

Synthesis, biological evaluation and computer-aided discovery of new thiazolidine-2,4-dione derivatives as potential antitumor VEGFR-2 inhibitors
por: Elkady, Hazem, et al.
Publicado: (2023)

(E)-N-(3-(1-(2-(4-(2,2,2-Trifluoroacetamido)benzoyl)hydrazono)ethyl)phenyl)nicotinamide: A Novel Pyridine Derivative for Inhibiting Vascular Endothelial Growth Factor Receptor-2: Synthesis, Computational, and Anticancer Studies
por: Yousef, Reda G., et al.
Publicado: (2022)

Design, synthesis, anti-proliferative evaluation, docking, and MD simulations studies of new thiazolidine-2,4-diones targeting VEGFR-2 and apoptosis pathway
por: Taghour, Mohammed S., et al.
Publicado: (2022)

A Multistage In Silico Study of Natural Potential Inhibitors Targeting SARS-CoV-2 Main Protease
por: Elkaeed, Eslam B., et al.
Publicado: (2022)

Multi-Step In Silico Discovery of Natural Drugs against COVID-19 Targeting Main Protease
por: Elkaeed, Eslam B., et al.
Publicado: (2022)

Design, synthesis, docking, MD simulations, and anti-proliferative evaluation of thieno[2,3-d]pyrimidine derivatives as new EGFR inhibitors
por: Sobh, Eman A., et al.
Publicado: (2023)

Discovery of Potential SARS-CoV-2 Papain-like Protease Natural Inhibitors Employing a Multi-Phase In Silico Approach
por: Elkaeed, Eslam B., et al.
Publicado: (2022)

In Silico Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular Docking, ADMET, Toxicity and DFT Studies
por: Alesawy, Mohamed S., et al.
Publicado: (2021)

Modified Benzoxazole-Based VEGFR-2 Inhibitors and Apoptosis Inducers: Design, Synthesis, and Anti-Proliferative Evaluation
por: Elwan, Alaa, et al.
Publicado: (2022)

Benzoxazole derivatives as new VEGFR-2 inhibitors and apoptosis inducers: design, synthesis, in silico studies, and antiproliferative evaluation
por: Taghour, Mohammed S., et al.
Publicado: (2022)

Discovery of new nicotinamides as apoptotic VEGFR-2 inhibitors: virtual screening, synthesis, anti-proliferative, immunomodulatory, ADMET, toxicity, and molecular dynamic simulation studies
por: Yousef, Reda G., et al.
Publicado: (2022)

The Discovery of Potential SARS-CoV-2 Natural Inhibitors among 4924 African Metabolites Targeting the Papain-like Protease: A Multi-Phase In Silico Approach
por: Elkaeed, Eslam B., et al.
Publicado: (2022)

Design and synthesis of thiazolidine-2,4-diones hybrids with 1,2-dihydroquinolones and 2-oxindoles as potential VEGFR-2 inhibitors: in-vitro anticancer evaluation and in-silico studies
por: Taghour, Mohammed S., et al.
Publicado: (2022)

New benzoxazole derivatives as potential VEGFR-2 inhibitors and apoptosis inducers: design, synthesis, anti-proliferative evaluation, flowcytometric analysis, and in silico studies
por: Elkady, Hazem, et al.
Publicado: (2021)

In Silico Exploration of Potential Natural Inhibitors against SARS-Cov-2 nsp10
por: Eissa, Ibrahim H., et al.
Publicado: (2021)

Discovery of New VEGFR-2 Inhibitors: Design, Synthesis, Anti-Proliferative Evaluation, Docking, and MD Simulation Studies
por: Elkaeed, Eslam B., et al.
Publicado: (2022)

The Computational Preventive Potential of the Rare Flavonoid, Patuletin, Isolated from Tagetes patula, against SARS-CoV-2
por: Metwaly, Ahmed M., et al.
Publicado: (2022)

Anti-cancer and immunomodulatory evaluation of new nicotinamide derivatives as potential VEGFR-2 inhibitors and apoptosis inducers: in vitro and in silico studies
por: Yousef, Reda G., et al.
Publicado: (2022)

Combined In Silico and Experimental Investigations of Resveratrol Encapsulation by Beta-Cyclodextrin
por: Iskineyeva, Ainara, et al.
Publicado: (2022)

Design, Synthesis, In Silico and In Vitro Studies of New Immunomodulatory Anticancer Nicotinamide Derivatives Targeting VEGFR-2
por: Yousef, Reda G., et al.
Publicado: (2022)

New quinoline and isatin derivatives as apoptotic VEGFR-2 inhibitors: design, synthesis, anti-proliferative activity, docking, ADMET, toxicity, and MD simulation studies
por: Elkaeed, Eslam B., et al.
Publicado: (2022)

Ligand and Structure-Based In Silico Determination of the Most Promising SARS-CoV-2 nsp16-nsp10 2′-o-Methyltransferase Complex Inhibitors among 3009 FDA Approved Drugs
por: Eissa, Ibrahim H., et al.
Publicado: (2022)

Isolation and In Silico SARS-CoV-2 Main Protease Inhibition Potential of Jusan Coumarin, a New Dicoumarin from Artemisia glauca
por: Suleimen, Yerlan M., et al.
Publicado: (2022)

Combined Computational and Experimental Studies of Anabasine Encapsulation by Beta-Cyclodextrin
por: Muldakhmetov, Zeinolla, et al.
Publicado: (2022)

Discovery of new 1H-pyrazolo[3,4-d]pyrimidine derivatives as anticancer agents targeting EGFR(WT) and EGFR(T790M)
por: Gaber, Ahmed A., et al.
Publicado: (2022)

Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp.
por: Suleimen, Yerlan M., et al.
Publicado: (2022)

In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (M(pro))
por: Alesawy, Mohamed S., et al.
Publicado: (2021)

Topo II inhibition and DNA intercalation by new phthalazine-based derivatives as potent anticancer agents: design, synthesis, anti-proliferative, docking, and in vivo studies
por: Khalifa, Mohamed M., et al.
Publicado: (2021)

Isolation and In Silico Inhibitory Potential against SARS-CoV-2 RNA Polymerase of the Rare Kaempferol 3-O-(6″-O-acetyl)-Glucoside from Calligonum tetrapterum
por: Suleimen, Yerlan M., et al.
Publicado: (2022)

Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Protease
por: Suleimen, Yerlan M., et al.
Publicado: (2022)

Design, synthesis, and anti-cancer evaluation of new pyrido[2,3-d]pyrimidin-4(3H)-one derivatives as potential EGFRWT and EGFRT790M inhibitors and apoptosis inducers
por: Elzahabi, Heba S. A., et al.
Publicado: (2022)

Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the hACE2 Receptor
por: Al-Karmalawy, Ahmed A., et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_lcmv1p879oepn1puke50dn6k3d