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Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers
In conclusion, our in vitro and in silico investigations showed that compound 15 exhibited promising apoptotic anticancer potential through the suppression of VEGFR-2.PMID:37673011 | DOI:10.1016/j.compbiolchem.2023.107953 (Source: Computational Biology and Chemistry)
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Ibrahim H Eissa Reda G Yousef Hazem Elkady Eslam B Elkaeed Aisha A Alsfouk Dalal Z Husein Ibrahim M Ibrahim Mostafa A Elhendawy Murrell Godfrey Ahmed M Metwaly Source Type: research

Multilayer precision-based screening of potential inhibitors targeting Mycobacterium tuberculosis acetate kinase using in silico approaches
Comput Biol Chem. 2023 Aug 23;107:107942. doi: 10.1016/j.compbiolchem.2023.107942. Online ahead of print.ABSTRACTTuberculosis (TB), caused by Mycobacterium tuberculosis (MTB), remains a major threat to global health, with the emergence of multi-drug and extensively drug-resistant strains posing a serious challenge. Thereby, understanding the molecular basis of MTB virulence and disease pathogenesis is critical for developing effective therapeutic strategies. Targeting proteins involved in central metabolism has been recognized as a promising therapeutic approach to combat MTB. In this regard, the enzyme AckA of the acetate...
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Sneha Subramaniyan Hemavathy Nagarajan Umashankar Vetrivel Jeyakanthan Jeyaraman Source Type: research

Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers
In conclusion, our in vitro and in silico investigations showed that compound 15 exhibited promising apoptotic anticancer potential through the suppression of VEGFR-2.PMID:37673011 | DOI:10.1016/j.compbiolchem.2023.107953 (Source: Computational Biology and Chemistry)
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Ibrahim H Eissa Reda G Yousef Hazem Elkady Eslam B Elkaeed Aisha A Alsfouk Dalal Z Husein Ibrahim M Ibrahim Mostafa A Elhendawy Murrell Godfrey Ahmed M Metwaly Source Type: research

Multilayer precision-based screening of potential inhibitors targeting Mycobacterium tuberculosis acetate kinase using in silico approaches
Comput Biol Chem. 2023 Aug 23;107:107942. doi: 10.1016/j.compbiolchem.2023.107942. Online ahead of print.ABSTRACTTuberculosis (TB), caused by Mycobacterium tuberculosis (MTB), remains a major threat to global health, with the emergence of multi-drug and extensively drug-resistant strains posing a serious challenge. Thereby, understanding the molecular basis of MTB virulence and disease pathogenesis is critical for developing effective therapeutic strategies. Targeting proteins involved in central metabolism has been recognized as a promising therapeutic approach to combat MTB. In this regard, the enzyme AckA of the acetate...
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Sneha Subramaniyan Hemavathy Nagarajan Umashankar Vetrivel Jeyakanthan Jeyaraman Source Type: research

Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers
In conclusion, our in vitro and in silico investigations showed that compound 15 exhibited promising apoptotic anticancer potential through the suppression of VEGFR-2.PMID:37673011 | DOI:10.1016/j.compbiolchem.2023.107953 (Source: Computational Biology and Chemistry)
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Ibrahim H Eissa Reda G Yousef Hazem Elkady Eslam B Elkaeed Aisha A Alsfouk Dalal Z Husein Ibrahim M Ibrahim Mostafa A Elhendawy Murrell Godfrey Ahmed M Metwaly Source Type: research

Multilayer precision-based screening of potential inhibitors targeting Mycobacterium tuberculosis acetate kinase using in silico approaches
Comput Biol Chem. 2023 Aug 23;107:107942. doi: 10.1016/j.compbiolchem.2023.107942. Online ahead of print.ABSTRACTTuberculosis (TB), caused by Mycobacterium tuberculosis (MTB), remains a major threat to global health, with the emergence of multi-drug and extensively drug-resistant strains posing a serious challenge. Thereby, understanding the molecular basis of MTB virulence and disease pathogenesis is critical for developing effective therapeutic strategies. Targeting proteins involved in central metabolism has been recognized as a promising therapeutic approach to combat MTB. In this regard, the enzyme AckA of the acetate...
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Sneha Subramaniyan Hemavathy Nagarajan Umashankar Vetrivel Jeyakanthan Jeyaraman Source Type: research

Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers
In conclusion, our in vitro and in silico investigations showed that compound 15 exhibited promising apoptotic anticancer potential through the suppression of VEGFR-2.PMID:37673011 | DOI:10.1016/j.compbiolchem.2023.107953 (Source: Computational Biology and Chemistry)
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Ibrahim H Eissa Reda G Yousef Hazem Elkady Eslam B Elkaeed Aisha A Alsfouk Dalal Z Husein Ibrahim M Ibrahim Mostafa A Elhendawy Murrell Godfrey Ahmed M Metwaly Source Type: research

Multilayer precision-based screening of potential inhibitors targeting Mycobacterium tuberculosis acetate kinase using in silico approaches
Comput Biol Chem. 2023 Aug 23;107:107942. doi: 10.1016/j.compbiolchem.2023.107942. Online ahead of print.ABSTRACTTuberculosis (TB), caused by Mycobacterium tuberculosis (MTB), remains a major threat to global health, with the emergence of multi-drug and extensively drug-resistant strains posing a serious challenge. Thereby, understanding the molecular basis of MTB virulence and disease pathogenesis is critical for developing effective therapeutic strategies. Targeting proteins involved in central metabolism has been recognized as a promising therapeutic approach to combat MTB. In this regard, the enzyme AckA of the acetate...
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Sneha Subramaniyan Hemavathy Nagarajan Umashankar Vetrivel Jeyakanthan Jeyaraman Source Type: research

Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers
In conclusion, our in vitro and in silico investigations showed that compound 15 exhibited promising apoptotic anticancer potential through the suppression of VEGFR-2.PMID:37673011 | DOI:10.1016/j.compbiolchem.2023.107953 (Source: Computational Biology and Chemistry)
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Ibrahim H Eissa Reda G Yousef Hazem Elkady Eslam B Elkaeed Aisha A Alsfouk Dalal Z Husein Ibrahim M Ibrahim Mostafa A Elhendawy Murrell Godfrey Ahmed M Metwaly Source Type: research

Multilayer precision-based screening of potential inhibitors targeting Mycobacterium tuberculosis acetate kinase using in silico approaches
Comput Biol Chem. 2023 Aug 23;107:107942. doi: 10.1016/j.compbiolchem.2023.107942. Online ahead of print.ABSTRACTTuberculosis (TB), caused by Mycobacterium tuberculosis (MTB), remains a major threat to global health, with the emergence of multi-drug and extensively drug-resistant strains posing a serious challenge. Thereby, understanding the molecular basis of MTB virulence and disease pathogenesis is critical for developing effective therapeutic strategies. Targeting proteins involved in central metabolism has been recognized as a promising therapeutic approach to combat MTB. In this regard, the enzyme AckA of the acetate...
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Sneha Subramaniyan Hemavathy Nagarajan Umashankar Vetrivel Jeyakanthan Jeyaraman Source Type: research

Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers
In conclusion, our in vitro and in silico investigations showed that compound 15 exhibited promising apoptotic anticancer potential through the suppression of VEGFR-2.PMID:37673011 | DOI:10.1016/j.compbiolchem.2023.107953 (Source: Computational Biology and Chemistry)
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Ibrahim H Eissa Reda G Yousef Hazem Elkady Eslam B Elkaeed Aisha A Alsfouk Dalal Z Husein Ibrahim M Ibrahim Mostafa A Elhendawy Murrell Godfrey Ahmed M Metwaly Source Type: research

Multilayer precision-based screening of potential inhibitors targeting Mycobacterium tuberculosis acetate kinase using in silico approaches
Comput Biol Chem. 2023 Aug 23;107:107942. doi: 10.1016/j.compbiolchem.2023.107942. Online ahead of print.ABSTRACTTuberculosis (TB), caused by Mycobacterium tuberculosis (MTB), remains a major threat to global health, with the emergence of multi-drug and extensively drug-resistant strains posing a serious challenge. Thereby, understanding the molecular basis of MTB virulence and disease pathogenesis is critical for developing effective therapeutic strategies. Targeting proteins involved in central metabolism has been recognized as a promising therapeutic approach to combat MTB. In this regard, the enzyme AckA of the acetate...
Source: Computational Biology and Chemistry - September 6, 2023 Category: Bioinformatics Authors: Sneha Subramaniyan Hemavathy Nagarajan Umashankar Vetrivel Jeyakanthan Jeyaraman Source Type: research

ProS-GNN: Predicting effects of mutations on protein stability using graph neural networks
Comput Biol Chem. 2023 Aug 26;107:107952. doi: 10.1016/j.compbiolchem.2023.107952. Online ahead of print.ABSTRACTPredicting protein stability change upon variation through a computational approach is a valuable tool to unveil the mechanisms of mutation-induced drug failure and develop immunotherapy strategies. Some previous machine learning-based techniques exhibit anti-symmetric bias toward destabilizing situations, whereas others struggle with generalization to unseen examples. To address these issues, we propose a gated graph neural network-based approach to predict changes in protein stability upon mutation. The model ...
Source: Computational Biology and Chemistry - August 29, 2023 Category: Bioinformatics Authors: Shuyu Wang Hongzhou Tang Peng Shan Zhaoxia Wu Lei Zuo Source Type: research

ProS-GNN: Predicting effects of mutations on protein stability using graph neural networks
Comput Biol Chem. 2023 Aug 26;107:107952. doi: 10.1016/j.compbiolchem.2023.107952. Online ahead of print.ABSTRACTPredicting protein stability change upon variation through a computational approach is a valuable tool to unveil the mechanisms of mutation-induced drug failure and develop immunotherapy strategies. Some previous machine learning-based techniques exhibit anti-symmetric bias toward destabilizing situations, whereas others struggle with generalization to unseen examples. To address these issues, we propose a gated graph neural network-based approach to predict changes in protein stability upon mutation. The model ...
Source: Computational Biology and Chemistry - August 29, 2023 Category: Bioinformatics Authors: Shuyu Wang Hongzhou Tang Peng Shan Zhaoxia Wu Lei Zuo Source Type: research

ProS-GNN: Predicting effects of mutations on protein stability using graph neural networks
Comput Biol Chem. 2023 Aug 26;107:107952. doi: 10.1016/j.compbiolchem.2023.107952. Online ahead of print.ABSTRACTPredicting protein stability change upon variation through a computational approach is a valuable tool to unveil the mechanisms of mutation-induced drug failure and develop immunotherapy strategies. Some previous machine learning-based techniques exhibit anti-symmetric bias toward destabilizing situations, whereas others struggle with generalization to unseen examples. To address these issues, we propose a gated graph neural network-based approach to predict changes in protein stability upon mutation. The model ...
Source: Computational Biology and Chemistry - August 29, 2023 Category: Bioinformatics Authors: Shuyu Wang Hongzhou Tang Peng Shan Zhaoxia Wu Lei Zuo Source Type: research