Experimental and In-Silico investigations on novel bioactive 4-phenyl-2-thioxo-3,4-dihydro-1H-pyrido[1,2-a]pyrimido[4,5-d]pyrimidin-5(2H)-one

Rai, Sonam; Ghous, Faraz; Shukla, Soni; Sharma, Pulkit; Trivedi, Prince; Bishnoi, Abha

doi:10.1016/j.molstruc.2023.136116

Cited by 3 publications

(1 citation statement)

References 61 publications

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“…Additionally, the physicochemical characteristics and medicinal chemistry of the most potent antibacterial compound 16a were calculated by using Admetlab 3.0 to evaluate the ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics to determine drug-likeness (Table 6). 58,59 The results of physicochemical property analyses and in silico evaluations indicate the potential activity of 16a as it aligns well with the optimal reference values as shown in the bioavailability radar chart (Fig. S103, ESI†).…”

Section: Resultssupporting

confidence: 62%

[3+2] Cycloaddition mediated synthesis of spirooxindole pyrrolidine/piperidine fused chromene aldehyde derivatives: DFT studies, antibacterial evaluation and molecular docking investigation as DNA gyrase inhibitors

Panda,

Raiguru,

Nayak

et al. 2024

New J. Chem.

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Section: Resultssupporting

confidence: 62%

[3+2] Cycloaddition mediated synthesis of spirooxindole pyrrolidine/piperidine fused chromene aldehyde derivatives: DFT studies, antibacterial evaluation and molecular docking investigation as DNA gyrase inhibitors

Panda,

Raiguru,

Nayak

et al. 2024

New J. Chem.

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A Synthetic Route Towards Spiro Indanone Fused Pyrano[2,3‐c]Chromene Derivatives via Oxa–Diels–Alder Reaction: Computational Investigation, Antibacterial Evaluation and Molecular Docking Studies as Potential DNA Gyrase Inhibitors

Panda,

Brahma,

Nayak

et al. 2024

Journal of Heterocyclic Chem

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A highly efficient method for the synthesis of 2′H‐spiro[indene‐2,3′‐pyrano[2,3‐c]chromene] derivatives 20(a–s) has been developed involving oxa–Diels–Alder reaction as the key step under conventional conditions in good to excellent yields. The compounds were all characterized using 1H, 13C NMR, HRMS, and X‐ray crystallography. The present study employs DFT to validate the reaction pathway. In vitro antibacterial assay of all the synthesized derivatives was evaluated against Gram‐negative Escherichia coli and Gram‐positive Staphylococcus aureus bacterial strains. Compound 20e was found to be the most potent molecule with ZI of 19 mm and MIC of 16 μg mL−1 in E. coli and ZI of 14 mm and MIC of 32 μg mL−1 in S. aureus. Additionally, 20e demonstrated a strong inhibition of DNA gyrase in silico, with a binding affinity of −9.3 and − 9.0 kcal/mol in E. coli and S. aureus respectively. Also, significant pharmacokinetic, physicochemical, and drug‐like properties of the spirocyclic compounds were further corroborated by ADME investigations. Hence, these new series of spiro indanone fused pyrano[2,3‐c]chromene derivatives may be potent druggable antibacterial agents in future.

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Microwave-assisted click synthesis, characterisation, and In silico studies of novel 2H-chromene-1,2,3-triazolyl glycoconjugates as potent anticancer and antibacterial agents

Panda,

Ahemad,

Mohapatra

et al. 2024

Journal of Molecular Structure

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Experimental and In-Silico investigations on novel bioactive 4-phenyl-2-thioxo-3,4-dihydro-1H-pyrido[1,2-a]pyrimido[4,5-d]pyrimidin-5(2H)-one

Cited by 3 publications

References 61 publications

[3+2] Cycloaddition mediated synthesis of spirooxindole pyrrolidine/piperidine fused chromene aldehyde derivatives: DFT studies, antibacterial evaluation and molecular docking investigation as DNA gyrase inhibitors

[3+2] Cycloaddition mediated synthesis of spirooxindole pyrrolidine/piperidine fused chromene aldehyde derivatives: DFT studies, antibacterial evaluation and molecular docking investigation as DNA gyrase inhibitors

A Synthetic Route Towards Spiro Indanone Fused Pyrano[2,3‐c]Chromene Derivatives via Oxa–Diels–Alder Reaction: Computational Investigation, Antibacterial Evaluation and Molecular Docking Studies as Potential DNA Gyrase Inhibitors

Microwave-assisted click synthesis, characterisation, and In silico studies of novel 2H-chromene-1,2,3-triazolyl glycoconjugates as potent anticancer and antibacterial agents

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