Synthesis, crystal structure elucidation and interactions in 1,2,4,5-tetraazaspiro[5.5]undecane-3-thione:Hirshfeld surface analysis, 2d fingerprint plots and 3D energy framework calculations

Ghous, Faraz; Shukla, Soni; Rai, Sonam; Afza, Nishat; Singh, Rahul; Bishnoi, Abha

doi:10.1016/j.cdc.2022.100933

Cited by 8 publications

(2 citation statements)

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“…According to the Ghose's and Egan's rules, only the product 4 l does not verify, however it has no violation for Veber's rule. Based on these results, it can be concluded that the studied compounds have to potential to become excellent drug candidates.While chemical modifications and drug carriers can improve ADME/T properties of compounds, pkCSM and protox‐II provide a fast and simple method for early evaluation of compounds [60,61] respectively. AMES toxicity is a widely used method to test the mutagenicity of a certain drug using bacteria.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, ADME/T research is one of the most important parts of computer‐aided drug design. More information on pharmacokinetic parameters and ADMET properties were obtained with pkCSM [60] (https://biosig.unimelb.edu.au /pkcsm/) (accessed March 2021). SwissTargetPrediction has been used to determine the potential biological activity of the antifungal drug candidates of this study, this web tool is an efficient prediction of small molecule protein targets.…”

Section: Methodsmentioning

confidence: 99%

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SB‐2 cationic resin: an efficient and reusable organocatalyst for the synthesis of α‐aminophosphonates, DFT calculations and, computer aided design in antifungal activity

Touil,

Guezane‐Lakoud,

Boukachabia

et al. 2024

ChemistrySelect

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SB‐2 cationic resin has been employed as an unexpected and reusable heterogeneous organocatalyst in multicomponents reaction for the synthesis of the α‐aminophosphonates derivatives that act as antifungal agents, this reaction proceeds under eco‐friendly and simple procedure by condensation in one pot of substituted aromatic aldehydes, anilines and diethylphosphite. Excellent isolated product yields are obtained (up to 70 %) for (4 a–o) within shorter reaction times in solvent‐free condition. The synthesized compounds were determined by spectroscopic analyses such as: NMR (1H, 13C and 31P), IR and HRMS.Molecular geometries, electronic properties, stability and reactivity such as: HOMO/LUMO, , dipole moment (6.1308<D<10.5829), electronegativity (2.3490<X<3.5892), electrophilicity (1.1046<ω<3.2185) and the calculated thermodynamic descriptors (Zero‐point Energies, Enthalpy and Gibbs Free Energy) of four trimethoxy α‐aminophosphonates derivatives (4 j, 4 k, 4 l and 4 m) were carried by DFT at B3LYP 6‐31G (d, p) basis set. Computer aided design by molecular docking of studied compounds revealed a good binding energy against 5HS1 receptor to be considered as antifungal candidates and compared with Voriconazole. In additionally, druglikeness parameters of selected compounds were found through in silico pharmacological ADME/T properties estimation.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%