• Proceedings of the PSK Conference
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• 2002.10a
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• pp.356.2-356.2
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• 2002

The structure of 1-phenyl-2-substituted thiourea derivatives have been studied and optimized for their cytotoxic activity. The three dimensional quantitative structure activity relationship (3D-QSAR) was investigated using comparative molecular field analysis (CoMFA). The result suggested that electrostatic and steric factors of 2-alkylureido-1-phenyl propanol derivatives were correlated well with cytotoxic activity. (omitted)

• Bulletin of the Korean Chemical Society
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• v.31 no.5
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• pp.1355-1360
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• 2010

In order to search new inhibitors against farnesyl protein transferase (FPTase), a series of 2,3-bis-benzylidenesuccinaldehyde derivatives (1-29) were synthesized and their inhibition activities ($pI_{50}$) against FPTase were measured. From based on the reported results that the inhibitory activities of dimers 2,3-bis-benzylidenesuccinaldehydes were higher than those of monomers cinnamaldehydes, 3D-QSARs on FPTase inhibitory activities of the dimers (1-29) were studied quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. The statistical qualities of the optimized CoMFA model II ($r^2{_{cv.}}$= 0.693 and $r^2{_{ncv.}}$= 0.974) was higher than those of the CoMSIA model II ($r^2{_{cv.}}$ = 0.484 and $r^2{_{ncv.}}$ = 0.928). The dependence of CoMFA models on chance correlations was evaluated with progressive scrambling analyses. And the inhibitory activity exhibited a strong correlation with steric factors of the substrate molecules. Therefore, from the results of graphical analyses on the contour maps and of predicted higher inhibitory active compounds, it is suggested that the structural distinctions and descriptors that contribute to inhibitory activities ($pI_{50}$) against FPTase will be able to applied new inhibitor design.

• Korean Journal of Pharmacognosy
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• v.41 no.1
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• pp.43-47
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• 2010

In order to screen new receptor tyrosine kinase inhibitor which is expected to be anticancer drug lead, we have investigated receptor tyrosine kinase inhibitory activity on the marine alga-derived symbiotic microorganisms (500 strains). The significant activities (over 70% inhibition at $10\;{\mu}g/ml$) were observed in the extracts of ten strains (Strain No.: MFA018, 019, 206, 242, 325, 335, 343, 344, 354, 356), isolated from marine red algae, five strains (Strain No.: MFA030, 126, 213, 324, 339), isolated from the brown algae, and one strain (Strain No.: MFA272), isolated from the marine green algae, respectively. Among the active strains, MFA019 and 356 showed strong receptor tyrosine kinase inhibitory activity with $IC_{50}$ values of 0.6 and $0.9\;{\mu}g/ml$, respectively.

• Molecular & Cellular Toxicology
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• v.4 no.1
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• pp.78-84
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• 2008

EGFR has been intensively investigated as a target to block the signal transduction pathway which stimulates cancer growth and metastasis. Studies about structure-activity relationship for tricyclic azepine derivatives were performed with topomer-CoMFA. The derived topomer-CoMFA model with steric and electrostatic field parameters based on fragment units gave reasonable statistics ($q^2$=0.561, $r^2$=0.679). The model explains why a halogen atom at the meta position of aniline is important to increases inhibitory activity. This comes from an electrostatically negative groups are favored near this region. The model also shows that there are sterically favored regions around methoxy group extended from oxazepine derivatives. The findings about steric and electrostatic effects can be utilized for designing new inhibitors.

• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.647-655
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• 2008

Microsomal prostaglandin E2 synthase (mPGES-1) is a potent target for pain and inflammation. Various QSAR (quantitative structure activity relationship) analyses used to understand the factors affecting inhibitory potency for a series of MK886 analogues. We derived four QSAR models utilizing various quantum mechanical (QM) descriptors. These QM models indicate that steric, electrostatic and hydrophobic interaction can be important factors. Common pharmacophore hypotheses (CPHs) also have studied. The QSAR model derived by best-fitted CPHs considering hydrophobic, negative group and ring effect gave a reasonable result (q2 = 0.77, r2 = 0.97 and Rtestset = 0.90). The pharmacophore-derived molecular alignment subsequently used for 3D-QSAR. The CoMFA (Comparative Molecular Field Analysis) and CoMSIA (Comparative Molecular Similarity Indices Analysis) techniques employed on same series of mPGES-1 inhibitors which gives a statistically reasonable result (CoMFA; q2 = 0.90, r2 = 0.99. CoMSIA; q2 = 0.93, r2 = 1.00). All modeling results (QM-based QSAR, pharmacophore modeling and 3D-QSAR) imply steric, electrostatic and hydrophobic contribution to the inhibitory activity. CoMFA and CoMSIA models suggest the introduction of bulky group around ring B may enhance the inhibitory activity.

• The Korean Journal of Pesticide Science
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• v.8 no.3
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• pp.162-167
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• 2004

In recent years, the diamondback moth (DBM), Plutella xylostella has become one of the most important pests for cruciferous plants in the world. A new type of the thiophosphoryl pyrazole insecticide, called KH502. Its outstanding insecticidal activity could be effective alternative against DBM. We investigated, using the comparative molecular field analysis (CoMPA) method, The structure-activity relationship of various thiophosphorylpyrazole derivatives and structure requirement for insecticidal activity. We found, the key substructures in pyrazole derivatives, the trifluoro-methyl group and the thiophosphoryl group. Both play an important role in insecticidal activity with the binding site. The three dimensional Quantitative Structure Activity Relationship (QSAR) analysis could provide useful information for the structural requirements of pyrazole insecticide as an insecticidal and the design of a new insecticide.

• International Journal of Computer Science & Network Security
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• v.21 no.7
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• pp.119-124
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• 2021

Today, both sides of modern culture are decisively invaded by digitalization. Authentication is considered to be one of the main components in keeping this process secure. Cyber criminals are working hard in penetrating through the existing network channels to encounter malicious attacks. When it comes to enterprises, the company's information is a major asset. Question here arises is how to protect the vital information. This takes into account various aspects of a society often termed as hyper connected society including online communication, purchases, regulation of access rights and many more. In this research paper, we will discuss about the concepts of MFA and KBA, i.e., Multi-Factor Authentication and Knowledge Based Authentication. The purpose of MFA and KBA its utilization for human.to.everything..interactions, offering easy to be used and secured validation mechanism while having access to the service. In the research, we will also explore the existing yet evolving factor providers (sensors) used for authenticating a user. This is an important tool to protect data from malicious insiders and outsiders. Access Management main goal is to provide authorized users the right to use a service also preventing access to illegal users. Multiple techniques can be implemented to ensure access management. In this paper, we will discuss various techniques to ensure access management suitable for enterprises, primarily focusing/restricting our discussion to multifactor authentication. We will also highlight the role of knowledge-based authentication in multi factor authentication and how it can make enterprises data more secure from Cyber Attack. Lastly, we will also discuss about the future of MFA and KBA.

• Applied Biological Chemistry
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• v.48 no.1
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• pp.82-88
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• 2005

3D QSAR studies for the fungicidal activities against resistive phytophthora blight (RPC; 95CC7303) and sensitive phytophthora blight (Phytopthora capsici) (SPC; 95CC7105) by a series of new 2-alkoxyphenyl-3-phenylthioisoindoline-1-one derivatives (X: A=propynyl & B=2-chloropropenyl) were studied using comparative molecular field analyses (CoMFA) methodology. The CoMFA models were generated from the two different alignment, atom based fit (AF) alignment and field fit (FF) alignment. The atom based alignment exhibited a higher statistical results than that of field fit alignment. The best models, A3 and A7 using combination fields of H-bond field, standard field, LUMO and HOMO molecular orbital field as additional descriptors were selected to improve the statistic of the present CoMFA models. The statistical results of the two models showed the best predictability of the fungicidal activities based on the cross-validated value $q^2\;(r^2_{cv.}=RPC:\;0.625\;&\;SPC:\;0.834)$, non cross-validated value $(r^2_{ncv.}=RPC:\;0.894\;&\;SPC:\;0.915)$ and PRESS value (RPC: 0.105 & SPC: 0.103), respectively. Based on the findings, the predictive ability and fitness of the model for SPC was better than that of the model for RPC. The fugicidal activities exhibited a strong correlation with steric $(66.8{\sim}82.8%)$, electrostatic $(10.3{\sim}4.6%)$ and molecular orbital field (SPC: HOMO, 12.6% and RPC: LUMO, 22.9%) factors of the molecules. The novel selective character for fungicidal activity between two fungi depend on the positive charge of ortho, meta-positions on the N-phenyl ring and size of hydrophilicity of a substituents on the S-phenyl ring.

• Bulletin of the Korean Chemical Society
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• v.34 no.3
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• pp.837-850
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• 2013

Bovine viral diarrhea virus (BVDV), a major pathogen of cattle, is a well-characterized pestivirus which has been used as a good model virus for HCV. The RNA-dependent RNA polymerase (RdRp) plays a key role in the RNA replication process, thus it has been targeted for antivirus drugs. We employed two-dimensional quantitative structure-activity relationship (2D-QSAR) and molecular field analysis (MFA) to identify the molecular substructure requirements, and the particular characteristics resulted in increased inhibitory activity for the known series of compounds to act as effective BVDV inhibitors. The 2D-QSAR study provided the rationale concept for changes in the structure to have more potent analogs focused on the class of arylazoenamines, benzimidazoles, and acridine derivatives with an optimal subset of descriptors, which have significantly contributed to overall anti-BVDV activity. MFA represented the molecular patterns responsible for the actions of antiviral compound at their receptors. We conclude that the polarity and the polarizability of a molecule play a main role in the inhibitory activity of BVDV inhibitors in the QSAR modeling.

• Proceedings of the Korean Society for Bioinformatics Conference
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• 2004.11a
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• pp.210-218
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• 2004

Poly(ADP-ribose)polymerase-1 (PARP-1) is a nuclear enzyme involved in various physical functions related to genomic repair, and PARP inhibitors have therapeutic application in a variety of neurological diseases. Docking and the QSAR (quantitative structure-activity relationships) studies for 52 PARP-1 inhibitors were conducted using FlexX algorithm, comparative molecular field analysis (CoMFA), and hologram quantitative structure-activity relationship analysis (HQSAR). The resultant FlexX model showed a reasonable correlation (r$^{2}$ = 0.701) between predicted activity and observed activity. Partial least squares analysis produced statistically significant models with q$^{2}$ values of 0.795 (SDEP=0.690, r$^{2}$=0.940, s=0.367) and 0.796 (SDEP=0.678, r$^{2}$ = 0.919, s=0.427) for CoMFA and HQSAR, respectively. The models for the entire inhibitor set were validated by prediction test and scrambling in both QSAR methods. In this work, combination of docking, CoMFA with 3D descriptors and HQSAR based on molecular fragments provided an improved understanding in the interaction between the inhibitors and the PARP. This can be utilized for virtual screening to design novel PARP-1 inhibitors.