Carbon fullerene and nanotube are probable binders to multiple targets of SARS-CoV-2: Insights from computational modeling and molecular dynamic simulation studies

Skariyachan, Sinosh; Gopal, Dharshini; Deshpande, Dhrithi; Joshi, Anusha; Uttarkar, Akshay; Niranjan, Vidya

doi:10.1016/j.meegid.2021.105155

Cited by 27 publications

(23 citation statements)

References 71 publications

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“…The advantage of this strategy is that it can be followed by other computational validation techniques such as molecular dynamics simulations and Quantitative Structure–Activity Relationship studies (QSAR), to understand the complex stability and thereby increase the drug repurposing opportunity. The authors’ previous studies have used this computational technique against various targets of SARS-CoV-2 [ 47 , 48 ]. The disadvantage is that not all proteins of interest are available, due to a lack of macromolecular structure.…”

Section: Need For Repurposed Molecules and The Latest Developments In...mentioning

confidence: 99%

Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2

Niranjan¹,

Setlur²,

Karunakaran³

et al. 2022

Struct Chem

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The unprecedented outbreak of the severe acute respiratory syndrome (SARS) Coronavirus-2, across the globe, triggered a worldwide uproar in the search for immediate treatment strategies. With no specific drug and not much data available, alternative approaches such as drug repurposing came to the limelight. To date, extensive research on the repositioning of drugs has led to the identification of numerous drugs against various important protein targets of the coronavirus strains, with hopes of the drugs working against the major variants of concerns (alpha, beta, gamma, delta, omicron) of the virus. Advancements in computational sciences have led to improved scope of repurposing via techniques such as structure-based approaches including molecular docking, molecular dynamic simulations and quantitative structure activity relationships, network-based approaches, and artificial intelligence-based approaches with other core machine and deep learning algorithms. This review highlights the various approaches to repurposing drugs from a computational biological perspective, with various mechanisms of action of the drugs against some of the major protein targets of SARS-CoV-2. Additionally, clinical trials data on potential COVID-19 repurposed drugs are also highlighted with stress on the major SARS-CoV-2 targets and the structural effect of variants on these targets. The interaction modelling of some important repurposed drugs has also been elucidated. Furthermore, the merits and demerits of drug repurposing are also discussed, with a focus on the scope and applications of the latest advancements in repurposing.

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Section: Need For Repurposed Molecules and The Latest Developments In...mentioning

confidence: 99%

Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2

Niranjan¹,

Setlur²,

Karunakaran³

et al. 2022

Struct Chem

Self Cite

View full text Add to dashboard Cite

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“…CNTs exhibits excellent binding energies of − 26.7, − 19.7, − 15.8, − 21.1, and − 20.7 kcal/mol towards spike glycoprotein, RNA dependent RNA polymerase, main protease, papain-like protease, and RNA binding domain of nucleocapsid protein, respectively. The pathogenic mechanism of the virus might be inhibited by these interactions [ 149 ]. Compatibility study can be extended to biomedical applications such as biosensors in which electronic behavior is used for an electronic application.…”

Section: Computational Study Of Biocompatibility Of Cntsmentioning

confidence: 99%

Carbon nanotubes in biomedical applications: current status, promises, and challenges

et al. 2022

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In the past decade, there has been phenomenal progress in the field of nanomaterials, especially in the area of carbon nanotubes (CNTs). In this review, we have elucidated a contemporary synopsis of properties, synthesis, functionalization, toxicity, and several potential biomedical applications of CNTs. Researchers have reported remarkable mechanical, electronic, and physical properties of CNTs which makes their applications so versatile. Functionalization of CNTs has been valuable in modifying their properties, expanding their applications, and reducing their toxicity. In recent years, the use of CNTs in biomedical applications has grown exponentially as they are utilized in the field of drug delivery, tissue engineering, biosensors, bioimaging, and cancer treatment. CNTs can increase the lifespan of drugs in humans and facilitate their delivery directly to the targeted cells; they are also highly efficient biocompatible biosensors and bioimaging agents. CNTs have also shown great results in detecting the SARS COVID-19 virus and in the field of cancer treatment and tissue engineering which is substantially required looking at the present conditions. The concerns about CNTs include cytotoxicity faced in in vivo biomedical applications and its high manufacturing cost are discussed in the review. Supplementary Information The online version contains supplementary material available at 10.1007/s42823-022-00364-4.

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“…They are favorable materials for combating SARS-CoV-2 viruses via various mechanisms because of their exceptional electrical conductivity, optical and biocompatible performance, etc. [ 87 , 88 ].…”

Section: Nanobiosensors For Sars-cov-2 Diagnosismentioning

confidence: 99%

State-of-the-Art Smart and Intelligent Nanobiosensors for SARS-CoV-2 Diagnosis

et al. 2022

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The novel coronavirus appeared to be a milder infection initially, but the unexpected outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), commonly called COVID-19, was transmitted all over the world in late 2019 and caused a pandemic. Human health has been disastrously affected by SARS-CoV-2, which is still evolving and causing more serious concerns, leading to the innumerable loss of lives. Thus, this review provides an outline of SARS-CoV-2, of the traditional tools to diagnose SARS-CoV-2, and of the role of emerging nanomaterials with unique properties for fabricating biosensor devices to diagnose SARS-CoV-2. Smart and intelligent nanomaterial-enabled biosensors (nanobiosensors) have already proven their utility for the diagnosis of several viral infections, as various detection strategies based on nanobiosensor devices are already present, and several other methods are also being investigated by researchers for the determination of SARS-CoV-2 disease; however, considerably more is undetermined and yet to be explored. Hence, this review highlights the utility of various nanobiosensor devices for SARS-CoV-2 determination. Further, it also emphasizes the future outlook of nanobiosensing technologies for SARS-CoV-2 diagnosis.

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Carbon fullerene and nanotube are probable binders to multiple targets of SARS-CoV-2: Insights from computational modeling and molecular dynamic simulation studies

Cited by 27 publications

References 71 publications

Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2

Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2

Carbon nanotubes in biomedical applications: current status, promises, and challenges

State-of-the-Art Smart and Intelligent Nanobiosensors for SARS-CoV-2 Diagnosis

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