QSAR treatment of meisoindigo derivatives as a potentbreast anticancer agent

Lestari, Evie Kama; Ananto, Agus Dwi; Septiyana, Maulida; Hadisaputra, Saprizal

doi:10.29303/aca.v2i2.12

Cited by 2 publications

(1 citation statement)

References 6 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The relationship between electronic structure and geometry and molecules having a specific activity can be sought through a quantum chemical approach. This approach is known as the Quantitative Structure-Activity Relationship (QSAR) [12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

QSAR and Ab Initio studies of quinolon-4(1H)-imine derivatives as antimalarial agents

Kilo¹,

Kilo²,

Hamdiani³

2021

Acta.Chim.Asiana

View full text Add to dashboard Cite

Study on antimalarial activity of 22 quinolon-4(1H)-imine derivatives by using Quantitative Structure-Activity Relationships (QSAR) has been performed. Electronic and molecular descriptors were used in Quantitative Structure-Activity Relationships (QSAR) model and it was obtained from Hartree-Fock (HF) molecular orbital calculation with 6-31G basis set. QSAR analysis has been performed by multiple linear regression (MLR) method. The best equation of QSAR model on this study is: pEC50 = -4,177 + (37,902 x qC3) + (171,282 x qC8) + (9,061 x qC10) + (125,818 x qC11) + (-149,125 x qC17) + (191,623 x qC18), with statistical parameters, n = 22; r2 = 0,910; SEE = 0,171; Fcal/Ftab = 4,510 and PRESS = 0,697. The best equation can applied to design and predict new compounds with higher antimalarial activity.

show abstract

Section: Introductionmentioning

confidence: 99%

QSAR and Ab Initio studies of quinolon-4(1H)-imine derivatives as antimalarial agents

Kilo¹,

Kilo²,

Hamdiani³

2021

Acta.Chim.Asiana

View full text Add to dashboard Cite

show abstract

Design New Compound of Meisoindigo Derivative as Anti Breast Cancer Based on QSAR Approach

2020

Self Cite

View full text Add to dashboard Cite

Design new compounds of Meisoindigo using the QSAR approach with semiempirical methods have been successfully made with better biological activity as anti-breast cancer results. The research method used to design the new compound of meisoindigo derivatives uses the semiempirical methods. The research procedure divide into tree step, molecular modeling, QSAR equation analysis, and design of new compounds. The PM3 method was chosen as a better method because it has model results that are more representative of physicochemical aspects. The selection of the best model is made by multilinear regression statistical analysis. New compounds derived from the design are expected to bind to the Cyclin-Dependent Kinase 4 (CDK4) enzyme that helps in the cell cycle to prevent cell division. Based on the design, the compound of (E)-2-(2-oxo-1-(2-(trifluoromethyl) benzyl)indolin-3-ylidene)-N-(quinoline-7-yl) acetamide choose as a new compound with more better biological activity (log 1/IC50 = 6.992) than before (log 1/IC50 = 5.823)

show abstract

QSAR treatment of meisoindigo derivatives as a potentbreast anticancer agent

Cited by 2 publications

References 6 publications

QSAR and Ab Initio studies of quinolon-4(1H)-imine derivatives as antimalarial agents

QSAR and Ab Initio studies of quinolon-4(1H)-imine derivatives as antimalarial agents

Design New Compound of Meisoindigo Derivative as Anti Breast Cancer Based on QSAR Approach

Contact Info

Product

Resources

About