Single crystal, conformational, quantum reactivity, hirshfeld surface, molecular interactions, ADMET, and molecular docking investigations on HIV-1 site of 3-isopropyldiphenyl-1-(2-(thiophen-2yl)acetyl)piperidin-4-one

Amaladoss, Nepolraj; Ramasamy, Venkateswaramoorthi; Kuppusamy, Krishnasamy

doi:10.1016/j.molstruc.2024.139352

Journal of Molecular Structure

2024

DOI: 10.1016/j.molstruc.2024.139352

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Single crystal, conformational, quantum reactivity, hirshfeld surface, molecular interactions, ADMET, and molecular docking investigations on HIV-1 site of 3-isopropyldiphenyl-1-(2-(thiophen-2yl)acetyl)piperidin-4-one

Nepolraj Amaladoss,

Venkateswaramoorthi Ramasamy,

Krishnasamy Kuppusamy

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Cited by 2 publications

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Molecular mechanisms of sulforaphane in Alzheimer’s disease: insights from an in-silico study

Vu,

Nguyen

2024

In Silico Pharmacol.

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This study was to identify the molecular pathways that may explain sulforaphane’s Alzheimer’s disease (AD) benefits using multiple advanced in silico approaches. We found that sulforaphane regulates 45 targets, including TNF, INS, and BCL2. Therefore, it may help treat AD by reducing neuroinflammation, insulin resistance, and apoptosis. The important relationships were co-expression and pathways. 45 targets were linked to the midbrain, metabolite interconversion enzymes, 14q23.3 and 1q31.1 chromosomes, and modified residues. “Amyloid precursor protein catabolic process”, “regulation of apoptotic signaling pathway”, and “positive regulation of nitric oxide biosynthetic process” were the main pathways, while NFKB1, SP1, RELA, hsa-miR-17-5p, hsa-miR-16-5p, and hsa-miR-26b-5p were transcription factors and miRNAs implicated in sulforaphane In AD treatment, miRNA sponges, dexibuprofen, and sulforaphane may be effective. Furthermore, its unique physicochemical, pharmacokinetic, and biological qualities make sulforaphane an effective AD treatment, including efficient gastrointestinal absorption, drug-like properties, absence of CYP450 enzyme inhibition, not being a substrate for P-glycoprotein, ability to cross the blood–brain barrier, glutathione S-transferase substrate, immunostimulant effects, and antagonistic neurotransmitter effects. Sulforaphane is a promising compound for AD management. Further work is needed to elucidate its therapeutic effects based on our findings, including genes, miRNAs, molecular pathways, and transcription factors.

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Molecular mechanisms of sulforaphane in Alzheimer’s disease: insights from an in-silico study

Vu,

Nguyen

2024

In Silico Pharmacol.

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Design, synthesis, structural, in silico, and in vitro exploration of structurally modified hydrazones of piperidin-4-one with acetyl & ester moieties

Karthiga,

Divyabharathi,

Reshwen Shalo

et al. 2025

Journal of Molecular Structure

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Single crystal, conformational, quantum reactivity, hirshfeld surface, molecular interactions, ADMET, and molecular docking investigations on HIV-1 site of 3-isopropyldiphenyl-1-(2-(thiophen-2yl)acetyl)piperidin-4-one

Cited by 2 publications

References 48 publications

Molecular mechanisms of sulforaphane in Alzheimer’s disease: insights from an in-silico study

Molecular mechanisms of sulforaphane in Alzheimer’s disease: insights from an in-silico study

Design, synthesis, structural, in silico, and in vitro exploration of structurally modified hydrazones of piperidin-4-one with acetyl & ester moieties

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