A5091400150- Computational Drug Discovery Methods
- Synthesis and biological activity
- Drug Transport and Resistance Mechanisms
- HIV/AIDS drug development and treatment
- SARS-CoV-2 and COVID-19 Research
- Malaria Research and Control
- Cancer therapeutics and mechanisms
- Metal complexes synthesis and properties
- Plant chemical constituents analysis
- Sirtuins and Resveratrol in Medicine
- Pharmacological Effects and Toxicity Studies
- Nosocomial Infections in ICU
- Melanoma and MAPK Pathways
- Antibiotic Use and Resistance
- Protein Structure and Dynamics
- Genomics, phytochemicals, and oxidative stress
- Diverse Scientific Research Studies
- Protein Degradation and Inhibitors
- Trace Elements in Health
- Synthesis of β-Lactam Compounds
- Pharmacological Effects of Natural Compounds
- Viral gastroenteritis research and epidemiology
- Transgenic Plants and Applications
- Inhalation and Respiratory Drug Delivery
- Multiple Myeloma Research and Treatments
Minia University
2017-2025
Benha University
2021
Division of Chemistry
2020
SARS-CoV-2 or Coronavirus disease 19 (COVID-19) is a rapidly spreading, highly contagious, and sometimes fatal for which drug discovery vaccine development are critical. papain-like protease (PLpro) was used to virtually screen 1697 clinical FDA-approved drugs. Among the top results expected bind with PLpro strongly were three cell protectives antioxidants (NAD+, quercitrin, oxiglutatione), antivirals (ritonavir, moroxydine, zanamivir), two antimicrobials (doripenem sulfaguanidine),...
In December 2019, a COVID-19 epidemic was discovered in Wuhan, China, and since has disseminated around the world impacting human health for millions. Herein, in-silico drug discovery approaches have been utilized to identify potential natural products (NPs) as Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) inhibitors. The MolPort database that contains over 100,000 NPs screened filtered using molecular docking techniques. Based on calculated scores, top...
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a recently emanating human infectious that causes COVID-19 disease. On 11th March 2020, it has been announced as pandemic by the World Health Organization (WHO). Recently, several repositioned drugs have subjected to clinical investigations anti-COVID-19 drugs. Here, in silico drug discovery tools were utilized evaluate binding affinities and features of eighteen candidates against SARS-CoV-2 main protease (Mpro). Molecular...
Herein, the DrugBank database which contains 10,036 approved and investigational drugs was explored deeply for potential that target SARS-CoV-2 main protease (Mpro). Filtration process of conducted using three levels accuracy molecular docking calculations. The top 35 with scores > −11.0 kcal/mol were then subjected to 10 ns dynamics (MD) simulations followed by mechanics–generalized Born surface area (MM-GBSA) binding energy results showed DB02388 Cobicistat (DB09065) exhibited affinities...
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent for COVID-19 pandemic, which generated more than 1.82 million deaths in 2020 alone, addition to 83.8 infections. Currently, there no antiviral medication treat COVID-19. In search drug leads, marine-derived metabolites are reported here as prospective SARS-CoV-2 inhibitors. Two hundred and twenty-seven terpene natural products isolated from biodiverse Red-Sea ecosystem were screened inhibitor activity against...
Abstract Sirtuin 2 (SIRT2) is a member of the sirtuin protein family, which includes lysine deacylases that are NAD + -dependent and organize several biological processes. Different forms cancer have been associated with dysregulation SIRT2 activity. Hence, identifying potent inhibitors for has piqued considerable attention in drug discovery community. In current study, Natural Products Atlas (NPAtlas) database was mined to hunt potential utilizing silico techniques. Initially, performance...
Penicillin-binding proteins (PBPs) catalyze the final stages for peptidoglycan cell-wall bio-synthesis. Mutations in PBP2a subunit can attenuate β-lactam antibiotic activity, resulting unimpeded formation and methicillin-resistant Staphylococcus aureus (MRSA). A double mutation (i.e., N146K E150K) is resistant to inhibitors; however, (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl) benzoic acid (QNZ), a heterocyclic devoid of ring, interacts non-covalently with allosteric site inhibits PBP...
ATP-binding cassette transporter G2 (ABCG2) is an efflux related to the clinical multidrug resistance (MDR) phenomenon. Identifying ABCG2 inhibitors could help discover extraordinary curative strategies for carcinoma remediation. Hitherto, there no medication drug inhibiting transporter, notwithstanding that a considerable number of drugs have been submitted clinical-trial and investigational phases. In search unprecedented chemical compounds inhibit in silico screening was conducted on...
Abstract ABCG2 is a substantial member of the ABC transporter superfamily that plays significant role in multidrug resistance cancer. Until recently, 3D structure has not been resolved, which resulted limitation developing potential inhibitors using structure‐based drug discovery. Herein, eMolecules, ChEMBL, and ChEBI databases, containing >25 million compounds, were virtually screened against homodimer form. Performance AutoDock4.2.6 software to predict inhibitor‐ABCG2 binding mode...
The coronavirus pandemic has affected more than 150 million people, while over 3.25 people have died from the disease 2019 (COVID-19). As there are no established therapies for COVID-19 treatment, drugs that inhibit viral replication a promising target; specifically, main protease (Mpro) process CoV-encoded polyproteins serves as an Achilles heel assembly of replication-transcription machinery well down-stream replication. In search potential antiviral target Mpro, series cembranoid...
The main protease (Mpro) is a potential druggable target in SARS-CoV-2 replication. Herein, an silico study was conducted to mine for Mpro inhibitors from toxin sources. A and toxin-target database (T3DB) virtually screened inhibitor activity towards the enzyme utilizing molecular docking calculations. Promising toxins were subsequently characterized using combination of dynamics (MD) simulations mechanics-generalized Born surface area (MM-GBSA) binding energy estimations. According MM-GBSA...
The P-glycoprotein (P-gp/ABCB1) is responsible for a xenobiotic efflux pump that shackles intracellular drug accumulation. Additionally, it included in the dud of considerable antiviral and anticancer chemotherapies because multidrug resistance (MDR) phenomenon. In search prospective drugs inhibit ABCB1 transporter, Natural Product Activity Species Source (NPASS) database, containing >35,000 molecules, was explored identifying inhibitors. performance AutoDock4.2.6 software to anticipate...
The failure of chemotherapy in the treatment carcinoma is mainly due to development multidrug resistance (MDR), which largely caused by overexpression P-glycoprotein (P-gp/ABCB1/MDR1). Until recently, 3D structure P-gp transporter has not been experimentally resolved, restricted discovery prospective inhibitors utilizing silico techniques. In this study, binding energies 512 drug candidates clinical or investigational stages were assessed as potential employing methods. On basis available...
Multidrug resistance (MDR) is one of the most problematic issues in chemotherapeutic carcinoma therapy. The ABCB1 transporter, a drug efflux pump overexpressed cancer cells, has been thoroughly investigated for its association with MDR. Thus, discovering inhibitors can reverse MDR cells. In current work, molecular docking technique was utilized hunting prospective from Toxin and Toxin-Target Database (T3DB). Based on computations, promising T3DB compounds complexed transporter were subjected...
An effective approach to reverse multidrug resistance (MDR) is P-glycoprotein (P-gp, ABCB1) transport inhibition. To identify such molecular regulators, the SuperNatural II database, which comprises > 326,000 compounds, was virtually screened for ABCB1 transporter inhibitors. The Lipinski rule utilized initially screen identifying 128,126 compounds. Those natural compounds were docked against transporter, and those with docking scores less than zosuquidar (ZQU) inhibitor subjected...
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BRD4 (bromodomain-containing protein 4) is an epigenetic reader that realizes histone proteins and promotes the transcription of genes linked to cancer progression non-cancer diseases such as acute heart failure severe inflammation. The highly conserved N-terminal bromodomain (BD1) recognizes acylated lysine residues organize expression genes. As such, BD1 essential for disrupting interactions a promising target treatment. To identify new inhibitors, SuperDRUG2 database contains more than...
The emergence of the Coronavirus Disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has led to over 6 million deaths. 3C-like protease (3CLpro) enzyme SARS-CoV-2 virus is an attractive druggable target for exploring therapeutic drug candidates combat COVID-19 due its key function in viral replication. Marine natural products (MNPs) have attracted considerable attention as alternative sources antiviral candidates. In looking potential...