Synthesis, QSAR modeling and antimicrobial studies of 1-(4-phenyl) substituted tetrahydro isoquinoline derivatives

Chourasia, S.S.; Kharkate, Sudhanshu K.; Kose, Tikaram D.

doi:10.1016/j.matpr.2020.05.673

Materials Today: Proceedings

2020

DOI: 10.1016/j.matpr.2020.05.673

|View full text |Cite

Synthesis, QSAR modeling and antimicrobial studies of 1-(4-phenyl) substituted tetrahydro isoquinoline derivatives

S.S. Chourasia

Sudhanshu K. Kharkate²,

Tikaram D. Kose³

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2021

2022

Publication Types

Select...

Article2

Relationship

Self Cite0

Independent2

Authors

Journals

Cited by 2 publications

(1 citation statement)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…MLR tries to model the relationship between independent variables and the dependent variable. It aims to find a linear equation for the experimental data [25]. It can be seen that all influential descriptor variations of each training set variation have met the internal validation criteria.…”

mentioning

confidence: 99%

Designing Derivative Compounds of 4-Chlorophenyloxy N-Alkyl Phosphoramidates as Anti-Cervical Cancer Agents Based on QSAR Model

Utri

Pranowo

2022

MSF

View full text Add to dashboard Cite

Design of 4-chlorophenyloxy n-alkyl phosphoramidates derivative compounds as anti-cervical cancer agents using the QSAR model research was purposed to determine the best QSAR equation from 4-chlorophenyloxy N-alkyl phosphoramidates (3’-[4-fluoroaryl-(1,2,3-triazol-1-yl)]-3’-deoxythymidine) derivative compound and design a new compound of 4-chlorophenyloxy N-alkyl phosphoramidates derivative which has better activity than derivative compounds that synthesized before. Designing new anti-cervical cancer was done using electronic descriptor and molecular descriptor, which is obtained using DFT/ B3LYP/6-31G calculation. The linear regression method arranged the best QSAR equation and predicted the IC50. The best QSAR model to design the anti-cervical cancer compound is log IC50 = -498.629 + (-69.645 × qCl) + (-1267.348 × qC12) + (-25.627 × qC17) + (-1209.520 × qO4) + (0.541 × log P ), with statistic parameter n = 21, r2 = 0.867, SEE = 0,179, Fcount/Ftable = 6.758 external validation of QSAR equation, n = 5, r2 = 0.7302, PRESS = 1.798. The best compound is P-01 with the compound reference is PHO-016 (R1: 2-COCH3-Ph and R2: CF3CH2): 3’-[4-(2-acetylphenyl)-(1,2,3-triazol-1-yl)]-3’-deoxythymidine 5’-O-[4-chlorophenyl N-(2,2,2-trifluoroethyl)phosphate] who has IC50: -10.693 and log P: 2.450. The result can be the best suggestion for anti-cervical cancer candidates with better biology activity and can enter the membrane cell.

show abstract

mentioning

confidence: 99%

Designing Derivative Compounds of 4-Chlorophenyloxy N-Alkyl Phosphoramidates as Anti-Cervical Cancer Agents Based on QSAR Model

Utri

Pranowo

2022

MSF

View full text Add to dashboard Cite

show abstract

A model for phthalic acid esters’ biodegradability and biotoxicity multi-effect pharmacophore and its application in molecular modification

Zhou

Yang

Liu

2021

Journal of Environmental Science and Health, Part A

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Synthesis, QSAR modeling and antimicrobial studies of 1-(4-phenyl) substituted tetrahydro isoquinoline derivatives

Cited by 2 publications

References 17 publications

Designing Derivative Compounds of 4-Chlorophenyloxy N-Alkyl Phosphoramidates as Anti-Cervical Cancer Agents Based on QSAR Model

Designing Derivative Compounds of 4-Chlorophenyloxy N-Alkyl Phosphoramidates as Anti-Cervical Cancer Agents Based on QSAR Model

A model for phthalic acid esters’ biodegradability and biotoxicity multi-effect pharmacophore and its application in molecular modification

Contact Info

Product

Resources

About