In silico study of novel niclosamide derivatives, SARS-CoV-2 nonstructural proteins catalytic residue-targeting small molecules drug candidates

Lawal, Bashir; Tsai, Sheng-Kuang; Wu, Alexander T.H.; Huang, Hsu-Shan

doi:10.1016/j.arabjc.2023.104654

Cited by 4 publications

(1 citation statement)

References 96 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Seven publications that fulfilled the inclusion criteria were selected for review after careful assessment (Aini et al, 2022;Dhanjal et al, 2021;Gyebi et al, 2021;Jindal and Rani, 2022;Kumar et al, 2022;Puttaswamy et al, 2020;Shakya et al, 2022). The reason for issuing the other 4 articles is that the results of the study did not use natural ligands from plants but instead synthesized derivative compounds (Lawal et al, 2023;Waidha et al, 2021) or repurposed existing chemical drugs (Esam et al, 2023;Singh et al, 2020).…”

Section: Results and Discussion 1 Results Of Literature Studymentioning

confidence: 99%

Review: Natural Bioactive Compounds Potential on Inhibition of Transmembrane Serine Protease 2 With Structure-Based Virtual Screening Method

Nurcahyaningtyas,

Putra,

Yanuar

2023

View full text Add to dashboard Cite

The COVID-19 pandemic has led to a global health emergency. Suitable medications are required to prevent severe SARS-CoV-2 infection. Human transmembrane serine protease 2, which is required for viral entry into the host cells, was identified as the target protein. The present study was designed to synthesize, through a systematic review, evidence of phytochemicals found in plants that can inhibit transmembrane serine protease 2 in silico. The databases ScienceDirect, PubMed, Scopus, Nature, and SpringerLink were used for systematic exploration. Among the 113 studies retrieved, 11 were selected for the entire read and 7 studies were deemed appropriate for the qualitative synthesis. Flavonoids, including the bioactive substances luteolin, vicenin 2, naringin, 8-geranylapigenin, phenylethyl-D-rutinoside morusin, sanggenol L, and kaempferol, are the most widely studied classes of secondary metabolites. Other classes that were also evaluated were lactones, terpenoids, and saponins with withanoside-V, 11-hydroxy-2-(3,4-dihydroxybenzoyloxy)abieta-5,7,9(11),13-tetraene-12- one, and licorice as active substances, respectively. This review indicates the most bioactive components of each group of metabolites that demonstrated the greatest binding affinity for the transmembrane serine protease 2 receptor, as an initial point for selecting substances and exploring additional laboratory research and clinical studies to identify novel medication candidates for COVID-19 treatment. Keywords: Secondary metabolite, SARS-CoV-2, structure-based virtual screening, transmembrane serine protease 2, Plants

show abstract

Section: Results and Discussion 1 Results Of Literature Studymentioning

confidence: 99%

Review: Natural Bioactive Compounds Potential on Inhibition of Transmembrane Serine Protease 2 With Structure-Based Virtual Screening Method

Nurcahyaningtyas,

Putra,

Yanuar

2023

View full text Add to dashboard Cite

show abstract

Computational screening of potential bromodomain-containing protein 2 inhibitors for blocking SARS-CoV-2 infection through pharmacophore modeling, molecular docking and molecular dynamics simulation

Xu,

Yuan,

et al. 2024

Arabian Journal of Chemistry

View full text Add to dashboard Cite

Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors

Mushebenge,

Ugbaja,

Mbatha

et al. 2023

IJMS

View full text Add to dashboard Cite

The COVID-19 pandemic has spurred intense research efforts to identify effective treatments for SARS-CoV-2. In silico studies have emerged as a powerful tool in the drug discovery process, particularly in the search for drug candidates that interact with various SARS-CoV-2 receptors. These studies involve the use of computer simulations and computational algorithms to predict the potential interaction of drug candidates with target receptors. The primary receptors targeted by drug candidates include the RNA polymerase, main protease, spike protein, ACE2 receptor, and transmembrane protease serine 2 (TMPRSS2). In silico studies have identified several promising drug candidates, including Remdesivir, Favipiravir, Ribavirin, Ivermectin, Lopinavir/Ritonavir, and Camostat Mesylate, among others. The use of in silico studies offers several advantages, including the ability to screen a large number of drug candidates in a relatively short amount of time, thereby reducing the time and cost involved in traditional drug discovery methods. Additionally, in silico studies allow for the prediction of the binding affinity of the drug candidates to target receptors, providing insight into their potential efficacy. This study is aimed at assessing the useful contributions of the application of computational instruments in the discovery of receptors targeted in SARS-CoV-2. It further highlights some identified advantages and limitations of these studies, thereby revealing some complementary experimental validation to ensure the efficacy and safety of identified drug candidates.

show abstract

In silico study of novel niclosamide derivatives, SARS-CoV-2 nonstructural proteins catalytic residue-targeting small molecules drug candidates

Cited by 4 publications

References 96 publications

Review: Natural Bioactive Compounds Potential on Inhibition of Transmembrane Serine Protease 2 With Structure-Based Virtual Screening Method

Review: Natural Bioactive Compounds Potential on Inhibition of Transmembrane Serine Protease 2 With Structure-Based Virtual Screening Method

Computational screening of potential bromodomain-containing protein 2 inhibitors for blocking SARS-CoV-2 infection through pharmacophore modeling, molecular docking and molecular dynamics simulation

Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors

Contact Info

Product

Resources

About