Supa Hannongbua

Patchreenart Saparpakorn2
Marasri Ruengjitchatchawalya2
2Patchreenart Saparpakorn
2Marasri Ruengjitchatchawalya
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Kalata B1 has been demonstrated to have bioactivity relating to membrane disruption. In this study, we conducted coarse-grained molecular dynamics simulations to gain further insight into kB1 bioactivity. The simulations were performed at various concentrations of kB1 to capture the overall progression of its activity. Two configurations of kB1 oligomers,(More)
Kalata B1 (kB1), a cyclotide that has been used in medical applications, displays cytotoxicity related to membrane binding and oligomerization. Our molecular dynamics simulation results demonstrate that Trp19 in loop 5 of both monomeric and tetrameric kB1 is a key residue for initial anchoring in the membrane binding process. This residue also facilitates(More)
Comparative molecular field analysis (CoMFA) has been applied to a large set of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) analogues. The starting geometry of HEPT was obtained from crystallographic data of HEPT/HIV-1 reverse transcriptase (RT) complexes. The structures of 101 HEPT derivatives were considered and fully optimized by ab initio(More)
Quantitative structure-activity relationships (QSARs) for 40 HIV-1 inhibitors, 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine and its derivatives, were studied. Fully optimized geometries, based on the semiempirical AMl method, were used to calculate electronic and molecular properties of all compounds. In order to examine the relation between(More)
Human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) is an important target for antiviral therapy against acquired immunodeficiency syndrome. However, the efficiency of available drugs is impaired most typically by drug-resistance mutations in this enzyme. In this study, we applied a nuclear magnetic resonance (NMR) spectroscopic technique(More)
In the structure of the title compound, C(28)H(16)O(6)·H(2)O [systematic name 3,11-bis(4-hydroxyphenyl)-4,12-dioxapentacyclo[,5).0(13,17).0(9,18)]octadeca-1(16),2,5(18),6,8,10,13(17),14-octaene-7,15-diol monohydrate], the hopeahainol C mol-ecule lies about an inversion center with the solvent water mol-ecule located on a crystallographic twofold(More)
The structural and electronic properties of fluorene-phenylene copolymer (FP)(n), n = 1-4 were studied by means of quantum chemical calculations based on density functional theory (DFT) and time dependent density functional theory (TD-DFT) using B3LYP functional. Geometry optimizations of these oligomers were performed for the ground state and the lowest(More)
Excited states of fluorene-ethylenedioxythiophene (FEDOT) and fluorene-S,S-dioxide-thiophene (FTSO2) monomers and dimers were studied by the symmetry-adapted cluster (SAC)-configuration interaction (CI) method. The absorption and emission peaks observed in the experimental spectra were theoretically assigned. The first three excited states of the optimized(More)
Comparative molecular field analysis (CoMFA) and quantum chemical calculations were performed on cycloguanil (Cyc) derivatives of the wild type and the quadruple mutant (Asn51Ile, Cys59Arg, Ser108Asn, Ile164Leu) of Plasmodium falciparum dihydrofolate reductase (PfDHFR). The represented CoMFA models of wild type (r(2) = 0.727 and r(2) = 0.985) and mutant(More)
4D quantitative structure-activity relationship (QSAR) and 3D pharmacophore models were built and investigated for cytotoxicity using a training set of 25 lamellarins against human hormone dependent T47D breast cancer cells. Receptor-independent (RI) 4D QSAR models were first constructed from the exploration of eight possible receptor-binding alignments for(More)