Susceptibility of the Iranian Population to Severe Acute Respiratory Syndrome Coronavirus 2 Infection Based On Variants of Angiotensin I Converting Enzyme 2

Mohebbi, Alireza; Askari, Fatemeh Sana; Ebrahimi, Mohsen; Zakeri, Mana; Yasaghi, Mohammad; Bagheri, Hanieh; Javid, Naeme

doi:10.2217/fvl-2020-0160

Cited by 10 publications

(5 citation statements)

References 43 publications

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“…Promising strategies targeting host receptor and viral HBV core protein are now undergoing clinical trials. However, the drug repurposing approach has gained much attention partly because of the COVID-19 pandemic [ 40 ]. Accordingly, different studies have been performed in vitro and in vivo studies to repurpose FDA-approved drugs for HBV therapy [ 25 , 41 , 42 ].…”

Section: Discussionmentioning

confidence: 99%

A fragment-based drug discovery developed on ciclopirox for inhibition of Hepatitis B virus core protein: An in silico study

Mohebbi,

Ghorbanzadeh,

Naderifar

et al. 2023

PLoS ONE

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The Hepatitis B virus (HBV) core protein is an attractive target for preventing capsid assembly and viral replication. Drug repurposing strategies have introduced several drugs targeting HBV core protein. This study used a fragment-based drug discovery (FBDD) approach to reconstruct a repurposed core protein inhibitor to some novel antiviral derivatives. Auto Core Fragment in silico Screening (ACFIS) server was used for deconstruction-reconstruction of Ciclopirox in complex with HBV core protein. The Ciclopirox derivatives were ranked based on their free energy of binding (ΔGB). A quantitative structure affinity relationship (QSAR) was established on the Ciclopirox derivatives. The model was validated by a Ciclopirox-property-matched decoy set. A principal component analysis (PCA) was also assessed to define the relationship of the predictive variable of the QSAR model. 24-derivatives with a ΔGB (-16.56±1.46 Kcal.mol-1) more than Ciclopirox was highlighted. A QSAR model with a predictive power of 88.99% (F-statistics = 9025.78, corrected df(25), Pr > F = 0.0001) was developed by four predictive descriptors (ATS1p, nCs, Hy, F08[C-C]). The model validation showed no predictive power for the decoy set (Q2 = 0). No significant correlation was observed between predictors. By directly attaching to the core protein carboxyl-terminal domain, Ciclopirox derivatives may be able to suppress HBV virus assembly and subsequent viral replication inhibition. Hydrophobic residue Phe23 is a critical amino acid in the ligand binding domain. These ligands share the same physicochemical properties that lead to the development of a robust QSAR mode. The same strategy may also be used for future drug discovery of viral inhibitors.

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Section: Discussionmentioning

confidence: 99%

A fragment-based drug discovery developed on ciclopirox for inhibition of Hepatitis B virus core protein: An in silico study

Mohebbi,

Ghorbanzadeh,

Naderifar

et al. 2023

PLoS ONE

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“…These variants might be considered as a natural resistant mutation among the Iranian population. On the other hand, S331F mutation increases COVID-19 infection [56] .…”

Section: Ace2: Angiotensin-converting Enzymementioning

confidence: 96%

Host factors: Implications in immunopathogenesis of COVID-19

Jafarpour

Pashangzadeh

Dowran

2021

Pathology - Research and Practice

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Coronavirus disease 2019 (COVID-19) is a viral disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). COVID-19 is more serious in people with underlying diseases, but the cause of healthy people with progressive disease is largely unknown. Host genetic factors such as ACE2 variants, IFITM-3, HLA, TMRSS2, and furin polymorphisms appear to be one of the agents involved in the progression of the COVID-19 and outcome of the disease. This review discusses the general characteristics of SARS-CoV-2, including viral features, receptors, cell entry, clinical findings, and the main human genetic factors that may contribute to the pathogenesis of COVID-19 and get the patients’ situation more complex. Further knowledge in this context may help to find a way to prevent and treat this viral pneumonia.

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“…Step In December 2019, a viral disease called coronavirus disease-2019 or COVID-19 broke out in China, causing the deaths of hundreds of thousands of people. In several countries, the virus has spread rapidly and death rates are still rising [1][2][3]. The etiological agent of the pandemic is named severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).…”

Section: Graphical Abstractmentioning

confidence: 99%

Druggability of Cavity Pockets Within SARS-CoV-2 Spike Glycoprotein and pharmacophore-based Drug Discovery

et al. 2021

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Aim: Virus spike glycoprotein of SARS-CoV-2 is a good target for drug discovery. Objective: To examine the potential for druggability of spike protein for pharmacophore-based drug discovery and to investigate the binding affinity of natural products with SARS-CoV-2 spike protein. Methods: Druggable cavities were searched though CavityPlus. A pharmacophore was built and used for hit identification. Autodock Vina was used to evaluate the hits' affinities. 10 chemical derivatives were also made from the chemical backbone to optimize the lead compound. Results: 10 druggable cavities were found within the glycoprotein spike. Only one cavity with the highest score at the binding site was selected for pharmacophore extraction. Hit identification resulted in the identification of 410 hits. Discussion: This study provides a druggable region within viral glycoprotein and a candidate compound to block viral entry.

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Susceptibility of the Iranian Population to Severe Acute Respiratory Syndrome Coronavirus 2 Infection Based On Variants of Angiotensin I Converting Enzyme 2

Cited by 10 publications

References 43 publications

A fragment-based drug discovery developed on ciclopirox for inhibition of Hepatitis B virus core protein: An in silico study

A fragment-based drug discovery developed on ciclopirox for inhibition of Hepatitis B virus core protein: An in silico study

Host factors: Implications in immunopathogenesis of COVID-19

Druggability of Cavity Pockets Within SARS-CoV-2 Spike Glycoprotein and pharmacophore-based Drug Discovery

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