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22대 대한민국 국회 국회정보길라잡이 국회의원검색
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Cyclic dipeptides (CDPs, 2,5-diketopiperazines) are small, conformationally constrained metabolites that often show bioactivity and favorable stability. This study aimed to evaluate CDPs (2,5-DKPs) as ADMET-compatible scaffolds through a structure-based in silico workflow, using cyclo(Met-Pro) isolated from Lactobacillus plantarum LBP-K10 as a representative case. Structural information International Chemical Identifier (InChI) was obtained from NIST/PubChem, and physicochemical descriptors (molecular weight, cLogP, hydrogen-bond donors and acceptors, topological polar surface area, rotatable bonds, sp3 fraction, and QED) were computed/benchmarked against Lipinski and Veber filters. Multi-endpoint predictions were then generated for aqueous solubility (ESOL), intestinal absorption and Caco-2 permeability, blood-brain barrier penetration (Clark logBB), P-gp liability, cytochrome P450 interaction risk, and key toxicity endpoints (Ames mutagenicity, hepatotoxicity, and hERG inhibition). Cyclo(Met-Pro) occupied classical oral drug-like space (MW 228.3 Da, cLogP 1.07, TPSA 52.9 Ų, QED 0.79) and was predicted to be moderately soluble (logS−1.73), highly absorbed, and low risk for major CYP inhibition, genotoxicity, and cardiotoxicity, with borderline BBB exposure (logBB−0.48). This integrated assessment links structural motifs to predicted absorption and safety, offering a transparent template for future systematic experimental validation. Collectively, the results support CDPs as rational starting points for probiotic-derived small-molecule leads and guide the design of CDP libraries for early ADMET screening.

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기사명 저자명 페이지 원문 목차
QSAR analysis of secondary metabolites from Bacillus siamensis isolated from traditional Korean doenjang Su-Yeon Kim, Min-Kyu Kwak p. 1-9
Application of cyclic dipeptides in ADMET analysis : a structure-based evaluation approach DaGyeong Jung, Min-Kyu Kwak p. 11-19
Integrated phenotypic and molecular interaction profiling of cyclic dipeptides derived from Leuconostoc citreum LabMP-A03 for anti-cancer drug-likeness evaluation Jeong Gyeong Shin, Min-Kyu Kwak p. 21-28
Spectral and growth response of Lactococcus lactis to monascus pigment under red LED illumination Chae Lin Sin, Yeong Ji Oh p. 29-38
(A) study on the relationship between workplace mental health programs and employee job satisfaction Soo-Hwa Lee, Eungoo Kang p. 39-46
(A) curriculum evaluation of KSIA level 2 and 3 training programs using importance-performance analysis : evidence from the 2023/2024 season Seonwook Baek, Hwang-Woon Moon p. 47-60
Effects of Pilates exercise on the blood lipids, aging-related hormones, and follicle-stimulating hormone in middle-aged women Chae-Mun Lee, Jong-Hyuck Kim p. 61-70

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