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Exploring biological efficacy of novel benzothiazole linked 2,5-disubstituted-1,3,4-oxadiazole hybrids as efficient α-amylase inhibitors: Synthesis, characterization, inhibition, molecular docking, molecular dynamics and Monte Carlo based QSAR studies.
Duhan M, Kumar P, Sindhu J, Singh R, Devi M, Kumar A, Kumar R, Lal S. Duhan M, et al. Among authors: lal s. Comput Biol Med. 2021 Nov;138:104876. doi: 10.1016/j.compbiomed.2021.104876. Epub 2021 Sep 17. Comput Biol Med. 2021. PMID: 34598068
CORAL: probing the structural requirements for α-amylase inhibition activity of 5-(3-arylallylidene)-2-(arylimino)thiazolidin-4-one derivatives based on QSAR with correlation intensity index, molecular docking, molecular dynamics, and ADMET studies.
Singh R, Kumar P, Sindhu J, Kumar A, Lal S. Singh R, et al. Among authors: lal s. J Biomol Struct Dyn. 2023 Oct 10:1-18. doi: 10.1080/07391102.2023.2265490. Online ahead of print. J Biomol Struct Dyn. 2023. PMID: 37815000
Identifications of good and bad structural fragments of hydrazone/2,5-disubstituted-1,3,4-oxadiazole hybrids with correlation intensity index and consensus modelling using Monte Carlo based QSAR studies, their molecular docking and ADME analysis.
Kumar P, Singh R, Kumar A, Toropova AP, Toropov AA, Devi M, Lal S, Sindhu J, Singh D. Kumar P, et al. Among authors: lal s. SAR QSAR Environ Res. 2022 Sep;33(9):677-700. doi: 10.1080/1062936X.2022.2120068. Epub 2022 Sep 12. SAR QSAR Environ Res. 2022. PMID: 36093620
Parsing structural fragments of thiazolidin-4-one based α-amylase inhibitors: A combined approach employing in vitro colorimetric screening and GA-MLR based QSAR modelling supported by molecular docking, molecular dynamics simulation and ADMET studies.
Singh R, Kumar P, Sindhu J, Devi M, Kumar A, Lal S, Singh D. Singh R, et al. Among authors: lal s. Comput Biol Med. 2023 May;157:106776. doi: 10.1016/j.compbiomed.2023.106776. Epub 2023 Mar 15. Comput Biol Med. 2023. PMID: 36947906
1,811 results