Comp Chem 7
Comp Chem 7
Comp Chem 7
CRIMSON PUBLISHERS
C Wings to the Research Pharmacy & Pharmacology
Kishor Arora*
Department of Chemistry, Govt PG College (Autonomous), India
*Corresponding author: Kishor Arora, Department of Chemistry, Govt PG College (Autonomous), Datia (MP) 475 661, India
Submission: February 01, 2018; Published: May 30, 2018
Abstract
It is a demand in the modern era of chemical sciences to develop and design new and useful compounds for the service of mankind without the use
of methods which are traditional one. Workers were trying to develop and synthesizing series of new compounds since past in the laboratories using
traditional synthetic methods and they used to check their properties thereafter. This process is time consuming and this lead to synthesis of a large
number of compounds. Some recent trends have been emerged and developed in the field of designing of compounds which may include microwave
synthesis, computer aided designing etc. Out of these methods this present talk/presentation will focus on computer aided designing i.e. studying and
designing of compounds of on the PC first without trying a lot of synthesis in the lab. These computational methods are less time consuming, involve
less chances of error, helpful in controlling and causing less pollution and may prove to be helpful in designing compounds with desired properties.
This paper/lecture includes introduction to the computational methods, a little theory behind these methods, their applications and use of software/s
particularly use of software/s of semi-empirical methods in QSAR studies.
Introduction
Methods in science Computational Science
Science is defined as the study of how nature behaves. Modern
scientists agree that there are four methods in science:
a. Observational science
b. Experimental science
Computational science
than traditional methods
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There are three types of methods in use based on the differently for different molecular system depending upon
consideration of electrons and formation of Hamiltonian to solve requirements.
the Schrodinger equation set up for the molecular system [4-7].
A comparative study of the packages/methods used/employed
These are viz. semi-empirical, ab-initio and density functional
for modeling is represented by the (Figure 3).
methods. Some common software which is in use now-a days are:
Applications of semi empirical software which we have
a. MOPAC explored by our research group
b. HYPERCHEM Study of energy barriers for the reactions: Energy barriers
c. GAMESS for the reactions can be studied using such quantum chemical
software’s. One such study confirms the benzyne intermediate
d. Gaussian etc. formation in the conversion of halo benzene to amino benzene
These are used with different basis sets which are chosen (Table 1). The proposed Mechanism is :
Table 1: AM1 computed heat of formation (Kcal mol-1) of the reactant haloarenes/substituted haloarenes, intermediate benzynes and
the product amino arenes.
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How to cite this article: Kishor A. Introduction to Computational Methods and Their Applications in Chemistry. Mod Appl Pharm Pharmacol. 2(2).
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MAPP.000531. 2018. DOI: 10.31031/MAPP.2018.02.000531
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Computer simulation of IR spectra using these packages: analysis (Table 2). One such study for S-Benzyl 1-b-M-(2-furyl
Normal modes analysis of some of the compounds can also methyl ketone) dithio carbazate schiff base has been carried out
be performed using specific keywords with the help of these with AM1, PM3 MNDO and MNDO-d methods. These computer
computer packages. Computer aided spectral simulation of IR simulated IR spectra are shown in (Figure 5,6).
spectra of compounds can be done on the basis of normal mode
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How to cite this article: Kishor A. Introduction to Computational Methods and Their Applications in Chemistry. Mod Appl Pharm Pharmacol. 2(2).
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MAPP.000531. 2018. DOI: 10.31031/MAPP.2018.02.000531
Mod Appl Pharm Pharmacol Copyright © Kishor Arora
Figure 6: Spectrum.
QSAR Studies using these packages: QSAR studies include Computational details: Intel based Pentium core-2 Duo
establishment of correlation equations, relationships between machine with configuration Intel (R) core TM 2 Duo CPU,
variations in the values of various molecular properties with their T5450@1.66 GHZ, 2 GB RAM , 250GB HDD was used to run all
biological activities for the series of compounds. This is a common the calculations. Semi-empirical AM1 (Austin modulated 1), and
technique now-a –days used in designing of a drug. In most PM3 (Parameterized3) quantum chemical calculations were
general form QSAR equation may be written as a linear equation: carried out by the computer software HYPERCHEM 8.0 version
(Biological activity) = C+ m1p1+m2p2+…… and calculated parameters such as normal modes frequencies of
vibration.
In the equation shown above m’s are coefficients for the
parameters or properties and “c” is a constant Results and Discussion
It is clear from the equation that biological activity (or log of Studies of Twelve pyrazole derivatives have been carried
it) is function of properties/parameters. out for their antibacterial activity against S. aureus. All the
compounds were screened for antibacterial activity at 200µg/ml
QSAR technique: Various types of descriptors used in QSAR
concentration.
technique
The analytical studies related to these compounds are
1. Constitutional descriptors
reported in (Table 3).
2. Molecular weight Table 3: The analytical studies related to these compounds.
3. Counts of atoms and bonds
Compound Mol. Formula Mol. wt. M. P. (oc) Yield (%)
4. Counts of rings etc.
A-1 C20H17N7O2S 419.46 140-142 71
5. Topological descriptors
A-2 C21H19N7O3S 449.49 143-145 67
6. Connectivity indices
A-3 C20H17N7O3S 435.46 152-154 63
Now-a-days most of the workers are using software
A-4 C22H19N7O2S 445.5 194-196 79
computed descriptors in QSAR techniques. These are in wide
use. This computational Chemistry software provides structural A-5 C21H17N6O2S 418.47 178-180 58
properties/parameters which may be used to generate/establish A-6 C22H20N6O3S 448.5 145-147 56
QSAR equations by correlating biological activity of series of
A-7 C21H18N6O3S 434.47 146-148 65
compounds under study.
A-8 C23H20N6O2S 444.51 186-188 70
Molecular modeling is rapidly becoming one of the important
tools, along with basic lab skills and the use of specialized A-9 C21H19N5OS 389.47 126-128 63
chemistry tools such as infrared spectrophotometers and A-10 C22H21N5O2S 419.5 139-141 64
spectroscopy instruments. Keeping this in mind, this presentation
A-11 C21H19N5O2S 405.47 146-148 68
includes the QSAR studies of simple organic compounds which
are carried out by our research group [13-17]. A-12 C23H21N5OS 415.51 165-167 72
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How to cite this article: Kishor A. Introduction to Computational Methods and Their Applications in Chemistry. Mod Appl Pharm Pharmacol. 2(2).
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MAPP.000531. 2018. DOI: 10.31031/MAPP.2018.02.000531
Mod Appl Pharm Pharmacol Copyright © Kishor Arora
N=12, SD=0.058623, R=0.868243, F=8.166643 4. Kishor A, Aarti G, Agarwal DD (2002) Semi-empirical AM1 and PM3
calculations for electronic structure of Schiff base. Asian J Chem 14(3):
For the same series of Compounds the best QSAR equations, 1611.
For the pathogen C. albicans correlation graphs between computed 5. Kishor A (2002) Semi-empirical AM1 and PM3 calculations for electronic
and observed activities are drawn on the basis of equation structure of some carbonyl ligands. Asian J Chem 14: 1719.
6. Kishor A, Sonal A (2002) Semi-empirical quantum chemical calculations
b. C. albicans/AM1
for electronic structure of some simple carbonyl compounds ligands.
p(MIC)=-0.0001261(SAA)-0.0013068(VOL)+0.01740588( Journal Saudi Chem Soc 6: 445.
QSAR equation and prediction of appropriate mathematical model 13. Kishor A, Srivastava AK, Chauhan AS (2008) Theoretical AM1 and PM3
[18-21]. studies of some azoester compounds. Journal Saudi Chem Soc 12(1): 61
14. Fong P (1962) Elementary quantum mechanics. Addition-Wesley,
Conclusion Reading, MA, USA.
QSAR studies pertaining to antifungal activities of the 15. Levine IN (1975) Molecular spectroscopy. Wiley, New York, USA.
compounds (A1-A12) under study against the pathogen. This 16. McQuarrie DA (1983) Quantum chemistry. University Science. Mill
may be concluded form the studies that some of the compounds Valley, California, USA.
showed significant antifungal activity against a pathogen and 17. Parr RG (1963) Quantum theory molecular electronic structure.
other against other pathogen with related computed properties. Benjamin, New York, USA.
This discussion also indicates that Quantitative Structure Activity
18. Pilar FL (1990) Elementary quantum chemistry. (2nd edn), McGraw-Hill,
Relationship equation in the light of statistical calculations or New York, USA.
interpretations. In conclusion this may be concluded that statistics
19. Pople JA, Beveridge DL (1970) Approximate molecular orbital theory.
has a vital and significant role in QSAR studies and in predicting McGraw-Hill, New York, USA.
correct mathematical model and such type of studies may also be
20. Levine IN, (1995) Quantum chemistry. (4th edn), Prentice Hall of India
carried out using software, viz. ab-initio or semi-empirical, based Pvt Ltd, New Delhi, India.
calculations.
21. Szabo A, Ostlund NS (1989) Modern quantum chemistry rev edn.
McGraw-Hill, New York, USA.
Volume -2 Issue - 2
How to cite this article: Kishor A. Introduction to Computational Methods and Their Applications in Chemistry. Mod Appl Pharm Pharmacol. 2(2).
5/6
MAPP.000531. 2018. DOI: 10.31031/MAPP.2018.02.000531
Mod Appl Pharm Pharmacol Copyright © Kishor Arora
Volume -2 Issue - 2
How to cite this article: Kishor A. Introduction to Computational Methods and Their Applications in Chemistry. Mod Appl Pharm Pharmacol. 2(2).
6/6
MAPP.000531. 2018. DOI: 10.31031/MAPP.2018.02.000531