Abdo A. Elfiky
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View article: Computational characterization of HIV envelope interactions with cellular GRP78 as a potential entry mechanism
Computational characterization of HIV envelope interactions with cellular GRP78 as a potential entry mechanism Open
Human Immuno-deficiency virus (HIV) is still spreading all over the world. There are many routes through which the virus recognizes host cells by its envelope protein. One of these routes is through binding to glucose-regulated protein 78 …
View article: Exploring the Anticancer Potential of Proton Pump Inhibitors by Targeting GRP78 and V-ATPase: Molecular Docking, Molecular Dynamics, PCA, and MM-GBSA Calculations
Exploring the Anticancer Potential of Proton Pump Inhibitors by Targeting GRP78 and V-ATPase: Molecular Docking, Molecular Dynamics, PCA, and MM-GBSA Calculations Open
Cancer cells can adapt to their surrounding microenvironment by upregulating glucose-regulated protein 78 kDa (GRP78) and vacuolar-type ATPase (V-ATPase) proteins to increase their proliferation and resilience to anticancer therapy. Theref…
View article: Tackling SARS‐CoV‐2: Deep Purpose Virtual Screening Identified Compounds to Target the Glycosylated Full‐Length GRP78
Tackling SARS‐CoV‐2: Deep Purpose Virtual Screening Identified Compounds to Target the Glycosylated Full‐Length GRP78 Open
The glucose‐regulated protein 78 (GRP78) is pivotal in endoplasmic reticulum protein homeostasis and the unfolded protein response during cellular stress. Experimental validation has shown its role in SARS‐CoV‐2 attachment and entry. Here,…
View article: Triple targeting of human IMPDH, SARS-CoV-2 RdRp, and Rhizopus oryzae RdRp: An in silico perspective
Triple targeting of human IMPDH, SARS-CoV-2 RdRp, and Rhizopus oryzae RdRp: An in silico perspective Open
Objectives: Mucormycosis has been reported associated with SARS-CoV-2 infections during the last year. The viral RNA-dependent RNA polymerase (RdRp) was proved to be a critical protein target in viral and fungal pathogens. The human inosin…
View article: New progresses on cell surface protein HSPA5/BiP/GRP78 in cancers and COVID-19
New progresses on cell surface protein HSPA5/BiP/GRP78 in cancers and COVID-19 Open
Heat-shock-protein family A (Hsp70) member 5 (HSPA5), aliases GRP78 or BiP, is a protein encoded with 654 amino acids by the HSPA5 gene located on human chromosome 9q33.3. When the endoplasmic reticulum (ER) was stressed, HSPA5 translocate…
View article: Investigating the Structure-Activity Relationship of Laulimalides Marine Macrolides as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro)
Investigating the Structure-Activity Relationship of Laulimalides Marine Macrolides as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro) Open
SARS-CoV-2, the new coronavirus variant is a world-wide health crisis. Over spans of human history, preparations derived from natural products have always been recognized as a preliminary source of medications. Taking into account the SARS…
View article: Molecular Dynamics Simulations and Mm-Gbsa Reveal a Novel Small Molecule Against Flu a Rna-Dependent Rna Polymerase
Molecular Dynamics Simulations and Mm-Gbsa Reveal a Novel Small Molecule Against Flu a Rna-Dependent Rna Polymerase Open
The interaction between the C-terminal domain (CTD) of the polymerase acidic (PA) component of three Flu A RNA polymerases of different origins and three heptad repeats from human polymerase II CTD was computationally recreated. Then a uni…
View article: Serine/threonine kinase of human Monkeypox virus: computational modeling and structural analysis
Serine/threonine kinase of human Monkeypox virus: computational modeling and structural analysis Open
Kinases catalyze phosphoryl transfer from a nucleoside triphosphate (usually ATP) to an amino acid residue on a protein (for activation purposes). These enzymes are well-appreciated drug targets against different viruses and cancers. Howev…
View article: Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease
Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease Open
A novel series of bis-[1,3,4]thiadiazolimines, and bis-thiazolimines, with alkyl linker, were synthesized through general routes from cyclization of 1,1′-(hexane-1,6-diyl)bis(3-phenylthiourea) and hydrazonoyl halides or α-haloketones, resp…
View article: Dual Targeting of RdRps of SARS-CoV-2 and the Mucormycosis-Causing Fungus: An <i>in silico</i> Perspective
Dual Targeting of RdRps of SARS-CoV-2 and the Mucormycosis-Causing Fungus: An <i>in silico</i> Perspective Open
During the past few months, mucormycosis has been associated with SARS-CoV-2 infections. Molecular docking combined with molecular dynamics simulation is utilized to test nucleotide-based inhibitors against the RdRps of SARS-CoV-2 solved s…
View article: Investigating the Structure-Activity Relationship of Marine Polycyclic Batzelladine Alkaloids as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro)
Investigating the Structure-Activity Relationship of Marine Polycyclic Batzelladine Alkaloids as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro) Open
Over a span of two years ago, since the emergence of the first case of the novel coronavirus (SARS-CoV-2) in China, the pandemic has crossed borders causing serious health emergencies, immense economic crisis and impacting the daily life w…
View article: Molecular dynamics simulations and MM-GBSA reveal novel guanosine derivatives against SARS-CoV-2 RNA dependent RNA polymerase
Molecular dynamics simulations and MM-GBSA reveal novel guanosine derivatives against SARS-CoV-2 RNA dependent RNA polymerase Open
According to the World Health Organization (WHO), SARS-CoV-2 is responsible for more than 5 M deaths and is reported in 223 countries infecting +250 M people.