Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies

Bendi, Anjaneyulu; Atri, Shalu; Rao, G. B. Dharma; Raza, Mohd Jamshaiya; Sharma, Nutan

doi:10.1155/2021/7375058

Cited by 7 publications

(2 citation statements)

References 69 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Through DFT, global reactivity parameters [68,69] such as chemical potential (Pi/μ), chemical softness (S), chemical hardness (η) and electrophilicity index (ω), of the complexes analysed were computed using the energy of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbitals (LUMO) and are arranged in Table 5. In tellurium complexes decrease in value of energy gap firmly supports the binding framework.…”

Section: Global Reactivity Descriptorsmentioning

confidence: 99%

Theoretical and Experimental In‐vitro Studies of Novel Thiophene Based Organotellurium(IV) Complexes

Bhardwaj,

Kumar,

Bendi

et al. 2024

Chemistry & Biodiversity

Self Cite

View full text Add to dashboard Cite

Schiff bases are one of the important classes of organic compounds containing imine or azomethine functional groups with potential biological applications in medicinal chemistry. These bases played a significant role in developing inorganic, bioinorganic, and optical materials and coordination complexes. Nowadays, these compounds have attracted the scientific community's attention due to their ability to act as ligands in the formation of stable metal complexes with significant biological activity. In this connection, we have designed and synthesized some novel thiophene‐based organoltellurium (IV) complexes using a novel N‐((5‐methylthiophen‐2‐yl) methylene)‐2‐nitroaniline (5MTCONA) schiff base. The synthesized schiff base and organotellurium complexes were characterized with FT‐IR, Mass spectrometry, 1H NMR, 13C NMR, Powder XRD, and TGA. The in‐vitro pharmacological evaluation of these compounds has been carried out as antimicrobial and antioxidant agents. The theoretical studies (Semi empirical PM3 method, Molecular Docking, and ADMET) of all the compounds have also been carried out with Spartan‐14, Hex‐8.0., Swiss ADME software to support the experimental investigations and observed that both the results are in correlation with each other.

show abstract

Section: Global Reactivity Descriptorsmentioning

confidence: 99%

Theoretical and Experimental In‐vitro Studies of Novel Thiophene Based Organotellurium(IV) Complexes

Bhardwaj,

Kumar,

Bendi

et al. 2024

Chemistry & Biodiversity

Self Cite

View full text Add to dashboard Cite

show abstract

“…These favorable attributes make ultrasound technology inherently "green", "clean", and "eco-friendly". However, the application of ultrasound in heterocyclic ring formation has been relatively underutilized [21,22]. Motivated by this research gap and our fascination with ultrasound-assisted heterocyclic synthesis [23], we elaborated an effective and fast method for the synthesis of substituted 3,4-dihydropyrimidin-2-(1H)-ones, as reported in this study.…”

Section: Introductionmentioning

confidence: 99%

CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies

Carabineiro,

Dharma Rao,

Singh

et al. 2023

Processes

Self Cite

View full text Add to dashboard Cite

In this study, we present the highly efficient and rapid synthesis of substituted dihydropyrimidinone derivatives through an ultrasound-accelerated approach. We utilize copper ferrite (CuFe2O4) magnetic nanoparticles as heterogeneous catalysts, employing the well-known Biginelli reaction, under solvent-free conditions. The impact of the solvent, catalyst amount, and catalyst type on the reaction performance is thoroughly investigated. Our method offers several notable advantages, including facile catalyst separation, catalyst reusability for up to three cycles with the minimal loss of activity, a straightforward procedure, mild reaction conditions, and impressive yields, ranging from 79% to 95%, within short reaction times of 20 to 40 min. Furthermore, in the context of fighting COVID-19, we explore the potential of substituted dihydropyrimidinone derivatives as inhibitors of three crucial SARS-CoV-2 proteins. These proteins, glycoproteins, and proteases play pivotal roles in the entry, replication, and spread of the virus. Peptides and antiviral drugs targeting these proteins hold great promise in the development of effective treatments. Through theoretical molecular docking studies, we compare the binding properties of the synthesized dihydropyrimidinone derivatives with the widely used hydroxychloroquine molecule as a reference. Our findings reveal that some of the tested molecules exhibit superior binding characteristics compared to hydroxychloroquine, while others demonstrate comparable results. These results highlight the potential of our synthesized derivatives as effective inhibitors in the fight against SARS-CoV-2.

show abstract

Solvent-Free Synthesis of Acridone Based Dihydropyrazine Derivatives Using CuFe2O4 Nanoparticles as Heterogeneous Catalyst: Molecular Docking and In-vitro Studies as Anticancer Agents

Veligeti

Anireddy

Madhu³

et al. 2023

J Inorg Organomet Polym

View full text Add to dashboard Cite

Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies

Cited by 7 publications

References 69 publications

Theoretical and Experimental In‐vitro Studies of Novel Thiophene Based Organotellurium(IV) Complexes

Theoretical and Experimental In‐vitro Studies of Novel Thiophene Based Organotellurium(IV) Complexes

CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies

Solvent-Free Synthesis of Acridone Based Dihydropyrazine Derivatives Using CuFe2O4 Nanoparticles as Heterogeneous Catalyst: Molecular Docking and In-vitro Studies as Anticancer Agents

Contact Info

Product

Resources

About