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Discovery of dual-target natural inhibitors of meprins α and β metalloproteases for inflammation regulation: pharmacophore modelling, molecular docking, ADME prediction, and molecular dynamics studies
This study presents a comprehensive approach for identifying potential dual inhibitors of meprin α and β, offering insights into the development of therapeutic interventions for inflammatory diseases associated with meprin dysregulation.PMID:37955603 | DOI:10.1080/1062936X.2023.2277425 (Source: SAR and QSAR in Environmental Research)
Source: SAR and QSAR in Environmental Research - November 13, 2023 Category: Environmental Health Authors: L Eltaib A A Alzain Source Type: research

QSAR assessment of aquatic toxicity potential of diverse agrochemicals
In this study, QSAR models have been developed using the pEC50 values of 82 diverse agrochemicals or agro-molecules against a planktonic crustacean Daphnia magna with easily interpretable 2D descriptors. Moreover, a link among octanol-water partition coefficient (KOW), bio-concentration factor (BCF), and critical body residue (CBR) has been addressed, and their imputation for the prediction of the toxicity endpoint (EC50) has been done with an objective of the advanced exploration of several ecotoxicological parameters for toxic chemicals. The developed partial least squares (PLS) models were validated rigorously and prove...
Source: SAR and QSAR in Environmental Research - November 9, 2023 Category: Environmental Health Authors: A Nath P K Ojha K Roy Source Type: research

Priority list of potential endocrine-disrupting chemicals in food chemical contaminants: a docking study and in vitro/epidemiological evidence integration
This study provides preliminary screening results for EDCs in food and a priority list for in vitro and in vivo research.PMID:37920972 | DOI:10.1080/1062936X.2023.2269855 (Source: SAR and QSAR in Environmental Research)
Source: SAR and QSAR in Environmental Research - November 3, 2023 Category: Environmental Health Authors: J Ren T Jin R Li Y Y Zhong Y X Xuan Y L Wang W Yao S L Yu J T Yuan Source Type: research

Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm
SAR QSAR Environ Res. 2023 Oct-Dec;34(10):831-846. doi: 10.1080/1062936X.2023.2261855. Epub 2023 Nov 3.ABSTRACTThe horse herd optimization algorithm (HOA), one of the more contemporary metaheuristic algorithms, has demonstrated superior performance in a number of challenging optimization tasks. In the present work, the descriptor selection issue is resolved by classifying different essential oil retention indices using the binary form, BHOA. Based on internal and external prediction criteria, Z-shape transfer functions (ZTF) were tested to verify their efficiency in improving BHOA performance in QSPR modelling for predicti...
Source: SAR and QSAR in Environmental Research - October 27, 2023 Category: Environmental Health Authors: A M Alharthi D H Kadir A M Al-Fakih Z Y Algamal N A Al-Thanoon M K Qasim Source Type: research

Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm
SAR QSAR Environ Res. 2023 Oct 27:1-16. doi: 10.1080/1062936X.2023.2261855. Online ahead of print.ABSTRACTThe horse herd optimization algorithm (HOA), one of the more contemporary metaheuristic algorithms, has demonstrated superior performance in a number of challenging optimization tasks. In the present work, the descriptor selection issue is resolved by classifying different essential oil retention indices using the binary form, BHOA. Based on internal and external prediction criteria, Z-shape transfer functions (ZTF) were tested to verify their efficiency in improving BHOA performance in QSPR modelling for predicting re...
Source: SAR and QSAR in Environmental Research - October 27, 2023 Category: Environmental Health Authors: A M Alharthi D H Kadir A M Al-Fakih Z Y Algamal N A Al-Thanoon M K Qasim Source Type: research