scholarly journals QUANTITAVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS (QSAR) OF ANTIMALARIAL 1,10-PHENANTHROLINE DERIVATIVES COMPOUNDS

2010 ◽  
Vol 7 (1) ◽  
pp. 72-77 ◽  
Author(s):  
Ruslin Hadanu ◽  
Sabirin Mastjeh ◽  
Mustofa Mustofa ◽  
Eti Nurwening Sholikhah ◽  
Mahardika Agus Wijayanti ◽  
...  
Keyword(s):  
Antimalarial Activity ◽  
Theoretical Data ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Log P ◽  
Linear Regression Method ◽  
Statistical Parameters ◽  
Relationship Analysis ◽  
Structure Activity ◽  
Semi Empirical

Quantitative Electronic Structure-Activity Relationship (QSAR) analysis of a series of 1,10-phenanthroline derivatives as antiplasmodial compounds have been conducted using atomic net charges (q), dipole moment (μ) ELUMO, EHOMO, polarizability (α) and log P as the descriptors. The descriptors were obtained from computational chemistry method using semi-empirical PM3. Antiplasmodial activities were taken as the activity of the drugs  against  chloroquine-resistant Plasmodium falciparum FCR3 strain and are presented as the value of ln (1/IC50) where IC50 is an effective concentration inhibiting 50% of the parasite growth. The best model of QSAR model was determine by multiple linear regression method and giving equation of QSAR: ln 1/IC50  =  3.732 + (5.098) qC5 + (7.051) qC7 + (36.696) qC9 + (41.467) qC11 -(135.497) qC12 + (0.332) μ -                    (0.170) α + (0.757) log P. The equation was significant on the 95% level with statistical parameters: n=16; r=0.987; r2= 0.975; SE=0.317;  Fcalc/Ftable = 15.337 and gave the PRESS=0.707. Its means that there were only a relatively few deviations between the experimental and theoretical data of antimalarial activity.   Keywords: QSAR, antimalarial, semi-empirical method, 1,10-phenanthroline.

Antimalarial Activity of Molecules Interfering withPlasmodium falciparumPhospholipid Metabolism. Structure−Activity Relationship Analysis†

1997 ◽  
Vol 40 (22) ◽  
pp. 3557-3566 ◽  
Author(s):  
Michèle Calas ◽  
Gérard Cordina ◽  
Jacques Bompart ◽  
Mohamed Ben Bari ◽  
Taïb Jei ◽  
...  
Keyword(s):  
Antimalarial Activity ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Relationship Analysis ◽  
Structure Activity

scholarly journals Quantitative Structure-Activity Relationship Analysis of Xanthone Derivates as Cytotoxic Agents in Liver Cancer Cell Line HepG2

Molekul ◽  
2016 ◽  
Vol 11 (1) ◽  
pp. 143
Author(s):  
Isnatin Miladiyah ◽  
Iqmal Tahir ◽  
Jumina Jumina ◽  
Sofia Mubarika ◽  
Mustofa Mustofa
Keyword(s):  
Latent Variables ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Cytotoxic Agents ◽  
Activity Relationship ◽  
Log P ◽  
Quantitative Structure ◽  
Data Set ◽  
Relationship Analysis ◽  
Structure Activity

The study of xanthone derivatives as cytotoxic agents in cancer is increasing. This study was conducted to explore the Quantitative Structure-Activity Relationship (QSAR) of xanthones as cytotoxic agents in HepG2 cells, to find compounds with better potency. The data set were taken from the previous study, involving 26 xanthone derivates and their cytotoxic activities in Inhibitory Concentration 50% (IC50). The parameters (descriptors) were obtained from quantum mechanics calculation using semiempirical AM1 method and QSAR models determined with principle component regression, with log (1/IC50) as a dependent variable and five latent variables as independent variables. From the 26 main descriptors, PCR reduced them to five latent variables (1st– 5th LV). The QSAR analysis gave the best model as follows: log (1/IC50) = 4.592 – 0.204 LV1 + 0.295 LV2 + 0.028 LV3 (n = 26, r = 0.571, SE = 0.234, Fcount/Ftable ratio = 1.165, PRESS value = 3.766). The study concluded that the descriptors contributed to anticancer activity were volume, mass, surface area, log P, dipole moment, HOMO energy, LUMO energy, and atomic net charge of some atoms. Modifications of substitution that would contribute to cytotoxic activity can be performed at phenyl ring A and C, but not at B.

scholarly journals NOVEL DESIGN OF CALANONE DERIVATIVES AS ANTI-LEUKEMIA COMPOUNDS BASED ON QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS

2011 ◽  
Vol 11 (1) ◽  
pp. 31-36 ◽  
Author(s):  
Ponco Iswanto ◽  
Mochammad Chasani ◽  
Harjono Harjono ◽  
Iqmal Tahir ◽  
Muhammad Hanafi ◽  
...  
Keyword(s):  
Leukemia Cell ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Pcr Analysis ◽  
Log P ◽  
Quantitative Structure ◽  
Activity Data ◽  
Relationship Analysis ◽  
Structure Activity

Leukemia drug discovery based on calanone compound was conducted in previous research and produced 6 calanone derivatives. Most of them have lower activities against leukemia cell L1210 than pure calanone. A Quantitative Structure-Activity Relationship (QSAR) analysis is conducted in this work to find more active calanone derivatives. Six compounds were used as the material of the research because they already have anti-leukemia activity data expressed in Inhibitory Concentration of Fifty Percent Cell Lethal (IC50, in mg/mL). Calculation of predictors was performed by AM1 semiempirical method. QSAR equation is determined using Principle Component Regression (PCR) analysis, with Log IC50 as dependent variable. Independent variables (predictors) are atomic net charges, dipole moment (m), and coefficient partition of n-octanol/water (Log P). This work recommends 3 novel designs of calanone derivatives that may have higher activities (in mg/mL) than those already available, i.e. gemdiol calanone (57.78), 2,4-dinitrophenylhydrazone calanone (30.94) and 2,4,6-trinitrophenylhydrazone calanone (18.96).

Isolation of Natural Compounds from Syzygium densiflorum Fruits and Exploring its Chemical Property, Therapeutic Role in Diabetic Management

2020 ◽  
Vol 10 (2) ◽  
pp. 168-176
Author(s):  
Krishnasamy Gopinath ◽  
Nagarajan Subbiah ◽  
Muthusamy Karthikeyan
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Natural Compounds ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Computational Studies ◽  
Therapeutic Role ◽  
Relationship Analysis ◽  
Structure Activity

Background: Syzygium densiflorum Wall. ex Wight & Arn (Myrtaceae) has been traditionally used by the local tribes of the Nilgiris, Tamil Nadu, India, for the treatment of diabetes. Objective: This study aimed to isolate the major phytoconstituents from the S. densiflorum fruits and to perform computational studies for chemical reactivity and biological activity of the isolated compound. Materials and Methods: Two different compounds were isolated from ethanolic extract of S. densiflorum fruits and purified using HPLC. The structures of the compounds were elucidated on the basis of their 1H NMR, 13C NMR, 1H-1H COSY, HMBC, HRESIMS, and FT-IR data. Further, the chemical reactivity of the compounds was analyzed by density functional theory calculations and its therapeutic role in diabetic management was examined by comparing the structure of isolated compounds with previously reported bioactive compounds. Results: Of the two compounds ((6,6 & 1-kestopentaose (1) and 6-(hydroxymethyl)-3-[3,4,5- trihydroxy- 6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol)(2)). β-glucosidase, β-galactosidase, α-glucosidase and β-amylase inhibition activity of the compounds were predicted by structure activity relationship. Conclusion: Structure-activity relationship analysis was performed to predict the therapeutic role of isolated compounds. These computational studies may be performed to minimize the efforts to determine the therapeutic role of natural compounds.

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