A PLS study on the psychotropic activity for a series of cannabinoid compounds

Chiari, Laise P. A.; Silva, Aldineia P. da; Honório, Káthia Maria; Silva, Albérico Borges Ferreira da

doi:10.1007/s00894-023-05443-5

Cited by 3 publications

(4 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The electrostatic (Columbian) and steric (van der Waals) [23]properties are evaluated at each unit fraction ,and the results obtained are used as descriptors [24] to develop 3D QSAR model. The values of these descriptors are then related to biological responses using robust linear regression method such as partial least squares (PLS) [25].…”

Section: Analytic Study Of Comfa and Comsiamentioning

confidence: 99%

See 1 more Smart Citation

In silico studies of N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl) piperazine-1-carboxamide derivatives as potent TRPV1 antagonists using 3D QSAR, ADMET and Molecular Docking

TOUGHZAOUI,

CHEDADI,

AISSOUQ

et al. 2023

Preprint

View full text Add to dashboard Cite

TRPV1 is a promising therapeutic target given its involvement in pain management and inflammation. TRPV1 antagonists are increasingly sought after for their analgesic, anti-inflammatory and antitumor properties with fewer side effects. This study focused on the design of new effective TRPV1 antagonists by replacing the pyridine ring of BCTC with a pyrimidine ring. Significant 3D-QSAR models were developed using CoMSIA and CoMFA methods and showed a satisfactory correlation between experimental and predicted activity (Q2 = 0.715; R2 = 0.988; SEE = 0.048). Electrostatic, hydrophobic fields and hydrogen bond acceptors contributed significantly to the biological activity of studied compounds. Molecular docking analysis validated the 3D-QSAR models and explained the interactions of the most active ligands with the binding site. These results permitted prediction of new compounds, whose pharmacokinetic properties, toxicity and pharmacodynamics effects were assessed using ADMET and drug similarity.

show abstract

Section: Analytic Study Of Comfa and Comsiamentioning

confidence: 99%

“…The calculated values are then used as descriptors for the model. A robust linear regression method, such as partial least squares (PLS) [25], is used to correlate these descriptors with the biological responses. The ltering of the columns was performed with energy threshold of 30 kcal/mol.…”

Section: Pls Analysismentioning

confidence: 99%

In silico studies of N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl) piperazine-1-carboxamide derivatives as potent TRPV1 antagonists using 3D QSAR, ADMET and Molecular Docking

TOUGHZAOUI,

CHEDADI,

AISSOUQ

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…The concerns and probable limitations for the use of CB2R ligands in neuropsychiatric disorders could be associated with peripheral side effects where they are expressed abundantly. However, it is noteworthy that the determination of CB1R and CB2R crystal structures, along with the quantum and chemometric methods to construct a partial least squares model may be used to design and generate compounds binding to both CB1R and CB2R in a therapeutic way without psychoactivity ( 9 ).…”

mentioning

confidence: 99%

“…While there exists some controversy, ambiguity, and lingering debate about the functional neuronal expression of CB2Rs, a number of studies demonstrate that CB2Rs are expressed at low basal levels in the CNS, but that they are dynamic, inducible, and can be upregulated in neuropsychiatric and neurological disorders (2,3,8). This provides a potential role of CB2Rs in neuropsychiatric and neurodegenerative disorders, as CB1R ligands are associated with CNS side effects.…”

mentioning

confidence: 99%