Dual active pyrimidine-based carbocyclic nucleoside derivatives: synthesis, and <i>in silico</i> and <i>in vitro</i> anti-diabetic and anti-microbial studies

Mallidi, Kalyani; Gundla, Rambabu; Makam, Parameshwar; Katari, Naresh Kumar; Jonnalagadda, Sreekantha Babu

doi:10.1039/d4ra00304g

RSC Adv.

2024

DOI: 10.1039/d4ra00304g

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Dual active pyrimidine-based carbocyclic nucleoside derivatives: synthesis, and in silico and in vitro anti-diabetic and anti-microbial studies

Kalyani Mallidi,

Rambabu Gundla,

Parameshwar Makam

et al.

Abstract: New pyrimidine-based carbocylic nucleoside derivatives with C-4 substitution for inhibiting α-glucosidase as a means of alleviating the effects of diabetes mellitus (DM) and microbial infections.

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Cited by 2 publications

References 55 publications

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Design, Synthesis, Anti‐Cancer, Anti‐Inflammatory and In Silico Studies of 3‐Substituted‐2‐Oxindole Derivatives

Hublikar,

Kadu,

Edake

et al. 2024

Chemistry & Biodiversity

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This study focuses on the design and multistep synthesis of diverse structural and functional 3‐substituted‐2‐oxindole derivatives aimed at being dual‐active molecules with anti‐cancer and anti‐inflammatory properties. In vitro evaluations confirmed the dual activity of these derivatives. 4a exhibited GI50 value 3.00E‐05 against MDA‐MB‐231; 4b has shown GI50 value 2E‐05 against MDA‐MB‐231; 4c has shown GI50 value 6E‐05 against VERO; and 4d has shown GI50 value 8E‐05 each against both MDA‐MB‐231 and MCF‐7. 4e has shown GI50 values 2E‐05 and 5E‐05 each against both the MCF‐7 and VERO. The analysis indicates that compounds 3c (71.19%), 3e (66.84%), and 3g (63.04%) exhibited significant anti‐inflammatory activity. Additionally, in silico binding free energy analysis and interaction studies revealed significant correlations between in vitro and computational data, identifying compounds 4d, 4e, 3b, 3i, and 3e as promising candidates. Key residues such as Glu917, Cys919, Lys920, Glu850, Lys838, and Asp1046 were found to play critical roles in ligand binding and kinase inhibition, providing valuable insights for designing potent VEGFR2 inhibitors. The quantum mechanics‐based independent gradient model analysis further highlighted the electronic interaction landscape, showing larger attractive peaks and higher electron density gradients for compounds 4d and 4e compared to Sunitinib, suggesting stronger and diverse attractive forces.

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Design, Synthesis, Anti‐Cancer, Anti‐Inflammatory and In Silico Studies of 3‐Substituted‐2‐Oxindole Derivatives

Hublikar,

Kadu,

Edake

et al. 2024

Chemistry & Biodiversity

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Pyrimidines: A New Versatile Molecule in the Drug Development Field, Scope, and Future Aspects

Venugopala,

Kamat

2024

Pharmaceuticals

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Pyrimidine is a moiety that occurs in living organisms and has a variety of significant biological properties in pharmacology. Due to the easy handling of synthesis, easily available precursor, and less duration for the reaction, for the synthesis, not many technical skills are needed. All these factors attract chemists to focus more on pyrimidines. Apart from the synthesis of biological applications of pyrimidines, medicinal chemists have gathered to explore more pyrimidine scaffolds due to their interesting medicinal properties and easy targeting of various binding sites. This review delves into the diverse biological activities of compounds derived from pyrimidine during the year 2024. We have attempted to explore the growing significance of pyrimidine derivatives and provide a new path for designing new potent molecules.

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Dual active pyrimidine-based carbocyclic nucleoside derivatives: synthesis, and in silico and in vitro anti-diabetic and anti-microbial studies

Abstract: New pyrimidine-based carbocylic nucleoside derivatives with C-4 substitution for inhibiting α-glucosidase as a means of alleviating the effects of diabetes mellitus (DM) and microbial infections.

Cited by 2 publications

References 55 publications

Design, Synthesis, Anti‐Cancer, Anti‐Inflammatory and In Silico Studies of 3‐Substituted‐2‐Oxindole Derivatives

Design, Synthesis, Anti‐Cancer, Anti‐Inflammatory and In Silico Studies of 3‐Substituted‐2‐Oxindole Derivatives

Pyrimidines: A New Versatile Molecule in the Drug Development Field, Scope, and Future Aspects

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