Mohamed S. Gomaa
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View article: One-Pot Synthesis of Novel Pyrimidine Derivatives with Potential Antidiabetic Activity Through Dual α-Glucosidase and α-Amylase Inhibitors
One-Pot Synthesis of Novel Pyrimidine Derivatives with Potential Antidiabetic Activity Through Dual α-Glucosidase and α-Amylase Inhibitors Open
This study describes the synthesis of heterocyclic derivatives containing multiple nitrogen atoms serving as important moieties for developing novel antidiabetics through a simple synthetic pathway. We herein describe the synthesis and cha…
View article: Structure-Based Discovery of Orthosteric Non-Peptide GLP-1R Agonists via Integrated Virtual Screening and Molecular Dynamics
Structure-Based Discovery of Orthosteric Non-Peptide GLP-1R Agonists via Integrated Virtual Screening and Molecular Dynamics Open
The development of orally bioavailable non-peptidomimetic glucagon-like peptide-1 receptor agonists (GLP-1RAs) offers a promising therapeutic avenue for the treatment of type 2 diabetes mellitus (T2DM) and obesity. An extensive in silico a…
View article: Towards a Sustainable Material Protection: Olanzapine Drugs and Their Derivatives as Corrosion Inhibitors for C1018 Steel in 1 M Hydrochloric Acid
Towards a Sustainable Material Protection: Olanzapine Drugs and Their Derivatives as Corrosion Inhibitors for C1018 Steel in 1 M Hydrochloric Acid Open
This study investigates the synthesis process and characterization methods and evaluates the inhibition behavior of olanzapine (2-methyl-4-(4-methyl-1-piperazinyl)-10H-thieno-[2,3-b] 1,5]benzodiazepine (OLZ)) and its derivatives, such as 3…
View article: Structure-Based Discovery of Orthosteric Non-Peptide GLP-1R Agonists via Integrated Virtual Screening and Molecular Dynamics
Structure-Based Discovery of Orthosteric Non-Peptide GLP-1R Agonists via Integrated Virtual Screening and Molecular Dynamics Open
The development of orally bioavailable non-peptidomimetic glucagon-like peptide-1 receptor agonists (GLP-1RAs) offers a promising therapeutic avenue for the treatment of type 2 diabetes mellitus (T2DM) and obesity. An extensive in silico a…
View article: Towards a Sustainable Material Protection: Olanzapine Drugs and Their Derivatives as Corrosion Inhibitors for C1018 Steel in 1 M Hydrochloric Acid
Towards a Sustainable Material Protection: Olanzapine Drugs and Their Derivatives as Corrosion Inhibitors for C1018 Steel in 1 M Hydrochloric Acid Open
This study investigates the synthesis process, characterization methods and evaluates the inhibition behavior of Olanzapine derivatives (OLZ, OLZ1, and OLZ2) for carbon steel (C1018) in a 1 M HCl acidic solution. Fourier Transform Infrared…
View article: A Multifaceted Computational Approach to Identify PAD4 Inhibitors for the Treatment of Rheumatoid Arthritis (RA)
A Multifaceted Computational Approach to Identify PAD4 Inhibitors for the Treatment of Rheumatoid Arthritis (RA) Open
Background/Objectives: Neutrophil cells’ lysis forms the extracellular traps (NETs) to counter the foreign body during insults to the body. Peptidyl arginine deiminase (PAD) participates in this process and is then released into the extrac…
View article: N-Alkyl-2-(2-undecyl-1H-benzimidazol-1-yl)acetamides as An-tiproliferative Agents for Invasive Breast Cancer. Design, Syn-thesis, In Vitro Activity, and Computational Studies
N-Alkyl-2-(2-undecyl-1H-benzimidazol-1-yl)acetamides as An-tiproliferative Agents for Invasive Breast Cancer. Design, Syn-thesis, In Vitro Activity, and Computational Studies Open
One of the most dangerous types of breast cancer that can spread from its original location to neighboring tissues is invasive breast cancer. Cathepsins, a group of proteolytic enzymes, has been thoroughly investigated in relation to cance…
View article: Repurposing FDA-Approved Agents to Develop a Prototype Helicobacter pylori Shikimate Kinase (HPSK) Inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculations, MD Simulations, and DFT Analysis
Repurposing FDA-Approved Agents to Develop a Prototype Helicobacter pylori Shikimate Kinase (HPSK) Inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculations, MD Simulations, and DFT Analysis Open
Background/Objectives: Helicobacter pylori infects approximately half of the global population, causing chronic gastritis, peptic ulcers, and gastric cancer, a leading cause of cancer mortality. While current therapies face challenges from…
View article: Targeting KRAS G12C and G12S mutations in lung cancer: In silico drug repurposing and antiproliferative assessment on A549 cells
Targeting KRAS G12C and G12S mutations in lung cancer: In silico drug repurposing and antiproliferative assessment on A549 cells Open
The RAS protein is a notable target in cancer research, being the most often mutated oncogene in human malignancies. The RAS G12X mutation is predominantly found in non-small cell lung cancer, including G12C and G12S variants, which are as…
View article: A Multifaceted Computational Approach to Identify PAD4 Inhibitors for the Treatment of Rheumatoid Arthritis (RA)
A Multifaceted Computational Approach to Identify PAD4 Inhibitors for the Treatment of Rheumatoid Arthritis (RA) Open
Background/Objectives: Neutrophil cells lysis forms the extracellular traps (NETs) to counter the foreign body during insults to the body. Peptidyl arginine deiminase (PAD) participates in this process and is then released into the extrace…
View article: Repurposing FDA-Approved Agents to Develop a Prototype Helicobacter Pylori Shikimate Kinase (HPSK) inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculation, MD Simulations, and DFT Analysis
Repurposing FDA-Approved Agents to Develop a Prototype Helicobacter Pylori Shikimate Kinase (HPSK) inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculation, MD Simulations, and DFT Analysis Open
Background/ Objectives: Helicobacter pylori infects approximately half of the global popu-lation, causing chronic gastritis, peptic ulcers, and gastric cancer, a leading cause of can-cer mortality. While current therapies face challenges f…
View article: Gallic Acid: A Potent Metabolite Targeting Shikimate Kinase in Acinetobacter baumannii
Gallic Acid: A Potent Metabolite Targeting Shikimate Kinase in Acinetobacter baumannii Open
Background/Objectives: Acinetobacter baumannii is a highly multidrug-resistant pathogen resistant to almost all classes of antibiotics; new therapeutic strategies against this infectious agent are urgently needed. Shikimate kinase is an en…
View article: Discovery of Non-Peptide GLP-1 Positive Allosteric Modulators from Natural Products: Virtual Screening, Molecular Dynamics, ADMET Profiling, Repurposing, and Chemical Scaffolds Identification
Discovery of Non-Peptide GLP-1 Positive Allosteric Modulators from Natural Products: Virtual Screening, Molecular Dynamics, ADMET Profiling, Repurposing, and Chemical Scaffolds Identification Open
Background/Objectives: Glucagon-like peptide-1 (GLP-1) receptor is currently one of the most explored targets exploited for the management of diabetes and obesity, with many aspects of its mechanisms behind cardiovascular protection yet to…
View article: Discovery of Non-peptide GLP-1 Positive Allosteric Modulators from Natural Products: Virtual Screening, Molecular Dynamics, ADMET Profiling, Repurposing and Chemical Scaffolds identification
Discovery of Non-peptide GLP-1 Positive Allosteric Modulators from Natural Products: Virtual Screening, Molecular Dynamics, ADMET Profiling, Repurposing and Chemical Scaffolds identification Open
Glucagon like peptide-1 (GLP-1) receptor is currently one of the most explored targets exploited for the management of diabetes and obesity, with many aspects of its mechanisms behind cardiovascular protection yet to be fully elucidated. C…
View article: Drug Repurposing for Cancer Treatment: A Comprehensive Review
Drug Repurposing for Cancer Treatment: A Comprehensive Review Open
Cancer ranks among the primary contributors to global mortality. In 2022, the global incidence of new cancer cases reached about 20 million, while the number of cancer-related fatalities reached 9.7 million. In Saudi Arabia, there were 13,…
View article: Targeting Shikimate Kinase in Acinetobacter baumannii: Gallic Acid as a Potent Inhibitory Metabolite from FDA-Approved Drug Screening
Targeting Shikimate Kinase in Acinetobacter baumannii: Gallic Acid as a Potent Inhibitory Metabolite from FDA-Approved Drug Screening Open
The current study identified certain FDA-approved drugs that could be repurposed as selective inhibitors against Acinetobacter baumannii shikimate kinase. Structure- and ligand-based drug design approaches have been integrated herein with …
View article: Drug Repurposing for Cancer Treatment: A Comprehensive Review
Drug Repurposing for Cancer Treatment: A Comprehensive Review Open
Cancer ranks among the primary contributors to global mortality. In 2022, the global incidence of new cancer cases reached about 20 million, while the number of cancer-related fatalities reached 9.7 million. Exclusively in Saudi Arabia, th…
View article: Prognostic Factors Affecting the Clinical Course and short term outcome of Acute Ischemic Stroke Patients Receiving Thrombolytic Therapy
Prognostic Factors Affecting the Clinical Course and short term outcome of Acute Ischemic Stroke Patients Receiving Thrombolytic Therapy Open
View article: Microwave-assisted synthesis, characterization, and molecular docking studies of new chlorophthalazine derivatives as anticancer activity
Microwave-assisted synthesis, characterization, and molecular docking studies of new chlorophthalazine derivatives as anticancer activity Open
A series of phthalazine derivatives have been synthesized using green protocol methods under microwave irradiation. This involved subjecting chlorophthalazine to microwave irradiation and employing various reagents, including hydrazine der…
View article: In silico drug repurposing using molecular docking and dynamics to target the protein interaction between the SARS-CoV-2 S-glycoprotein and the ACE2 receptor
In silico drug repurposing using molecular docking and dynamics to target the protein interaction between the SARS-CoV-2 S-glycoprotein and the ACE2 receptor Open
Background: The protein interaction between the viral surface S-glycoprotein and the host angiotensin converting enzyme-2 receptor (ACE2) is key to the virulent nature of SARS-CoV-2. The potential role that effective drug repurposing strat…
View article: Identification of a Novel<i>SLC2A9</i>Gene Association with LDL-C levels and Evaluation of Polygenic Scores in a Multi-Ancestry Genome Wide Association Study
Identification of a Novel<i>SLC2A9</i>Gene Association with LDL-C levels and Evaluation of Polygenic Scores in a Multi-Ancestry Genome Wide Association Study Open
The genetic determinants of low-density lipoprotein cholesterol (LDL-C) levels in blood have been predominantly explored in European populations and remain poorly understood in Middle Eastern populations. We investigated the genetic archit…
View article: Sulfadiazine Exerts Potential Anticancer Effect in HepG2 and MCF7 Cells by Inhibiting TNFα, IL1b, COX-1, COX-2, 5-LOX Gene Expression: Evidence from In Vitro and Computational Studies
Sulfadiazine Exerts Potential Anticancer Effect in HepG2 and MCF7 Cells by Inhibiting TNFα, IL1b, COX-1, COX-2, 5-LOX Gene Expression: Evidence from In Vitro and Computational Studies Open
Drug repurposing is a promising approach that has the potential to revolutionize the drug discovery and development process. By leveraging existing drugs, we can bring new treatments to patients more quickly and affordably. Anti-inflammato…
View article: Synthesis and antiproliferative activity of 2-oxo-3-phenylquinoxaline derivatives and related compounds against colon cancer
Synthesis and antiproliferative activity of 2-oxo-3-phenylquinoxaline derivatives and related compounds against colon cancer Open
The impact of compound 7j on colon cancer cells (HCT-116). Fig. (A) shows the control cells Fig. (B) shows the treatment cells. The arrows show chromatin condensation, nuclear augmentation, and formation of apoptotic bodies.
View article: In silico drug repurposing using molecular docking and dynamics to target the protein interaction between the SARS-CoV-2 S-glycoprotein and the ACE2 receptor
In silico drug repurposing using molecular docking and dynamics to target the protein interaction between the SARS-CoV-2 S-glycoprotein and the ACE2 receptor Open
Background: The protein interaction between the viral surface S-glycoprotein and the host angiotensin converting enzyme-2 receptor (ACE2) is key to the virulent nature of SARS-CoV-2. The potential role that effective drug repurposing stra…
View article: Larvicidal potential, toxicological assessment, and molecular docking studies of four Egyptian bacterial strains against Culex pipiens L. (Diptera: Culicidae)
Larvicidal potential, toxicological assessment, and molecular docking studies of four Egyptian bacterial strains against Culex pipiens L. (Diptera: Culicidae) Open
View article: SARS-CoV-2 vaccines from A to Z: A Review of the current challenges
SARS-CoV-2 vaccines from A to Z: A Review of the current challenges Open
COVID-19 pandemic is a major worldwide health disaster firstly reported in December 2019. The Food and Drug Administration (FDA) has offered the public hope of halting it, authorizing vaccinations for emergency use with more than 85% effic…
View article: Development and optimization of natural deep eutectic solvent-based dispersive liquid–liquid microextraction coupled with UPLC-UV for simultaneous determination of parabens in personal care products: evaluation of the eco-friendliness level of the developed method
Development and optimization of natural deep eutectic solvent-based dispersive liquid–liquid microextraction coupled with UPLC-UV for simultaneous determination of parabens in personal care products: evaluation of the eco-friendliness level of the developed method Open
Dispersive liquid–liquid microextraction (DLLME) combined with ultra-high performance liquid chromatography-diode array detector (UHPLC-DAD) method has been developed and validated for the determination of parabens in personal care product…
View article: Facile Synthesis of Some Coumarin Derivatives and Their Cytotoxicity through VEGFR2 and Topoisomerase II Inhibition
Facile Synthesis of Some Coumarin Derivatives and Their Cytotoxicity through VEGFR2 and Topoisomerase II Inhibition Open
Novel semisynthetic coumarin derivatives were synthesized to be developed as chemotherapeutic anticancer agents through topoisomerase II, VEGFR2 inhibition that leads to apoptotic cancer cell death. The coumarin amino acids and dipeptides …
View article: Transformation of Amides to Thioamides Using an Efficient and Novel Thiating Reagent
Transformation of Amides to Thioamides Using an Efficient and Novel Thiating Reagent Open
A convenient protocol was developed for the transformation of N-aryl-substituted benzamides to N-aryl-substituted benzothioamides using N-isopropyldithiocarbamate isopropyl ammonium salt as a novel thiating reagent. The major advantages of…
View article: Long non-coding RNA NBAT1, TUG1, miRNA-335, and miRNA-21 as potential biomarkers for acute ischemic stroke and their possible correlation to thyroid hormones
Long non-coding RNA NBAT1, TUG1, miRNA-335, and miRNA-21 as potential biomarkers for acute ischemic stroke and their possible correlation to thyroid hormones Open
Objective: RNA-based mechanisms of epigenetic modification related to acute ischemic stroke (AIS) have been widely studied recently. The current work aimed to determine the potential roles of four ncRNAs (TUG1 and its target miR-21, NBAT1,…