01674nas a2200253 4500008004100000022001400041245017700055210006900232260007700301300001400378490000700392520068600399653002001085653001901105653001801124653001801142653001301160100002201173700002501195700002801220700001501248700003001263856012701293 2014 eng d a0947-653900aVesicle structures from bolaamphiphilic biosurfactants: experimental and molecular dynamics simulation studies on the effect of unsaturation on sophorolipid self-assemblies0 aVesicle structures from bolaamphiphilic biosurfactants experimen aBOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANYbWILEY-V C H VERLAG GMBHcMAY a6246-62500 v203 a

The formation of giant-vesicle-like structures by self-assembling linolenic acid sophorolipid (LNSL) molecules is revealed. Sophorolipids belong to the class of bolaamphiphilic glycolipid biosurfactants. Interestingly, the number of double bonds present in the hydrophobic core of sophorolipids is seen to have a great influence on the type of self-assembled structures formed. Dye encapsulation results establish the presence of an aqueous compartment inside the LNSL vesicles. Molecular dynamics simulation (MD) studies suggest the existence of two possible conformations of LNSLs inside the self-assembled structures and that LNSL molecules arrange in layered structures.

10abolaamphiphiles10aMD simulations10aSelf-assembly10asophorolipids10avesicles1 aDhasaiyan, Prabhu1 aPandey, Prithvi, Raj1 aVisaveliya, Nikunjkumar1 aRoy, Sudip1 aPrasad, Bhagavatula L. V. uhttps://library.ncl.res.in/content/vesicle-structures-bolaamphiphilic-biosurfactants-experimental-and-molecular-dynamics-002237nas a2200241 4500008004100000022001400041245011700055210006900172260000800241520140600249653002001655653001701675653001801692653001901710653001301729100002101742700002201763700001701785700002001802700001801822700002401840856013101864 2019 eng d a0887-358500aIn vitro and in silico studies on membrane interactions of diverse Capsicum annuum flower gamma-thionin peptides0 aIn vitro and in silico studies on membrane interactions of diver cAUG3 a

Thionins are small, cysteine-rich peptides that play an important role in plant defense, primarily through their interactions with membranes. Eight novel gamma-thionin peptides (CanThio1-8) were isolated from the flower of Capsicum annuum. Sequence analysis revealed that the peptides cluster into three groups. A representative peptide from each group (CanThio1, 2, and 3) was used for experimental characterization. Interestingly, peptides were found to possess some cytotoxic activity against normal human embryonic kidney cell line but higher cytotoxicity against cancer cell line MCF-7. CanThio3 peptide was chosen as a representative peptide to study the molecular mechanism of action on membranes. Microsecond timescale atomistic simulations of CanThio3 were performed in the presence of a POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) lipid bilayer. Simulations revealed that CanThio3 interacts with the bilayer and causes lipid thinning in the vicinity. Nonpolar amino acids specific to the alpha-core region of CanThio3 along with nonpolar residues in the gamma-core region are seen to interact with the lipid tails. The differences in the amino acid sequence of CanThio peptides in these regions explain the variability in cytotoxic activities. In summary, our results demonstrate the membrane-mediated activity of a novel series of gamma-thionin peptides from C. annuum.

10aCapsicum annuum10aCytotoxicity10agamma-thionin10aMD simulations10aMembrane1 aNikte, Siddhanta1 aGahankari, Apurva1 aMulla, Javed1 aSengupta, Durba1 aJoshi, Manali1 aTamhane, Vaijayanti uhttps://library.ncl.res.in/content/vitro-and-silico-studies-membrane-interactions-diverse-capsicum-annuum-flower-gamma-thionin16135nas a2200313 45000080041000000220014000412450111000552100069001662600009002353000011002444900008002555201507500263653003115338653005615369653002515425653001915450100001915469700002315488700001915511700001715530700001815547700002215565700001815587700002315605700001815628700002315646700002015669856013215689 2020 eng d a0925-838800aElucidating the effect of CaF 2 on structure, biocompatibility and antibacterial properties of S53P4 glass0 aElucidating the effect of CaF 2 on structure biocompatibility an cAUG  a1547040 v8313 a

The present work focuses on the synthesis and structural elucidation of fluoride containing bioactive glasses in the system (in mol%) given by (53.86) SiO2 – (22.65) Na2O – (21.77-x) CaO – (1.72) P2O5 – x CaF2, where, x = 0, 5.44, 10.885 and 16.33. The role of the incorporated fluoride and its distribution within the glass were interpreted and analyzed using Molecular dynamics (MD) simulations and the results were compared with the modified random network (MRN) model. The interpretations from the model have been verified using the MAS-NMR spectroscopy technique. According to this model, fluoride containing bioactive glasses have been proposed to consist of silicate rich network regions and modifier cation – fluoride rich inter-network regions. The interface region was found to consist of non-bridging oxygen species (NBO) and phosphate cations which are either isolated orthophosphates (Q0P) or bridged with silicates in the form of pyrophosphate (Q1P) units forming Si–O–P bonds. The gradual substitution of CaF2 for CaO in the base glass resulted in an increase in the silicate network connectivity with a reduction in the NBOs and lead to an increase in the association of modifier cations with fluoride ions. However, fluoride ions were found to show a marginal preference to associate with Na+ cations leading to a decrease in the association of Na+ ions with orthophosphate and silicate units. These overall structural findings were correlated with the in vitro ion dissolution behaviour of the bioactive glasses as well as with the thermal properties. The glasses were tested for their in vitro cell viability towards mouse osteoblast type (MC3T3) cells in which fluoride containing bioactive glasses did not show any toxicity and exhibited better cell proliferation. The antibacterial efficacy of the fluoride containing glasses was tested at various concentrations (5, 10 and 20 mg/ml) in E.coli bacterial inoculum in which bactericidal action was evidenced.

10aFluoride bioactive glasses10aIn vitro apatite formation and bactericidal action10aMAS-NMR spectroscopy10aMD simulations1 aPrasad, Sakthi1 aGanisetti, Sudheer1 aJana, Anuradha1 aKant, Shashi1 aSinha, P., K.1 aTripathy, Sucheta1 aIllath, Kavya1 aAjithkumar, T., G.1 aAnnapurna, K.1 aAllu, Amarnath, R.1 aBiswas, Kaushik uhttps://library.ncl.res.in/content/elucidating-effect-caf-2-structure-biocompatibility-and-antibacterial-properties-s53p4-glass03045nas a2200325 4500008004100000022001400041245015900055210006900214260000900283300001100292490000800303520193300311653001402244653001702258653002302275653001902298653002402317100002302341700002202364700002302386700002502409700001802434700002002452700001902472700003202491700002502523700002702548700002302575856012102598 2022 eng d a1359-645400aElucidating the influence of structure and Ag+ -Na+ ion-exchange on crack-resistance and ionic conductivity of Na3Al1.8Si1.65 P-1.8 O-12 glass electrolyte0 aElucidating the influence of structure and Ag Na ionexchange on  cAPR  a1177450 v2273 a

Glasses are emerging as promising and efficient solid electrolytes for all-solid-state sodium-ion batteries. However, they still suffer from poor ionic conductivity and crack-resistance, which need to be improved for better battery performance, reliability, and service life. The current study shows a significant enhancement in crack resistance (from 11.3 N to 32.9 N) for Na3Al (1.8) Si-1.65 P1.8O12 glass (Ag-0 glass) upon Na+ -Ag+ ion-exchange (IE) due to compressive stresses generated in the glass surface while the ionic conductivity values (similar to 10(-5) S/cm at 473 K) were retained. In this study, magic angle spinning-nuclear magnetic resonance (MAS-NMR), molecular dynamics (MD) simulations, Vickers micro hardness, and impedance spectroscopic techniques were used to evaluate the intermediate-range structure, atomic structure, crack resistance and conductivity of the glass. MAS-NMR and MD simulations confirm the presence of Si-OAl-O-P groups in the glass, thus enabling formation of Na percolated channel regions. AC-conductivity analysis for Ag-0 and ion-exchanged Ag-0 glass suggests that the mobility of Na+ ion increases with increasing temperature. It is observed that the measured mean square displacement (root < R-2(t(p))>) for sodium cations using AC-conductivity isotherms is nearly constant up to 448 K and then increases with increasing temperature up to 523 K. From the impedance spectra for ion-exchanged Ag-0 glass, it is identified that the increase in root < R-2 (t(nu))> and thereby, the mobility of sodium-ions for Ag-0 glass is due to the structural variations in the Ag-0 glass with increasing the temperature. Overall, the mechanisms presented in this article helps in formulating better glass based electrolyte materials for room temperature or high temperature sodium-ion batteries. (C) 2022 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

10aamorphous10aIon-exchange10aIonic-conductivity10aMD simulations10aMechanical property1 aKeshri, Shweta, R.1 aMandal, Indrajeet1 aGanisetti, Sudheer1 aKasimuthumaniyan, S.1 aKumar, Rajesh1 aGaddam, Anuraag1 aShelke, Ankita1 aAjithkumar, Thalasseril, G.1 aGosvami, Nitya, Nand1 aKrishnan, N., M. Anoop1 aAllu, Amarnath, R. uhttps://library.ncl.res.in/content/elucidating-influence-structure-and-ag-na-ion-exchange-crack-resistance-and-ionic02139nas a2200289 4500008004100000022001400041245018100055210006900236260000800305300001400313490000700327520111900334653001501453653003101468653001201499653001901511653001101530653003101541100002301572700001701595700002301612700001801635700002701653700001901680700002501699856012501724 2022 eng d a1478-641900aFirst synthesis of podocarflavone A and its analogs and evaluation of their antimycobacterial potential against mycobacterium tuberculosis with the support of virtual screening0 aFirst synthesis of podocarflavone A and its analogs and evaluati cAUG a3879-38860 v363 a

The first synthetic route developed for Podocarflavone A reported from Podocarpus macrophyllus and its analogs in 7 steps. Computational analysis for binding with the pantothenate kinase (3AVO) of Mycobacterium tuberculosis showed their docking score (ds) in the range of -8.9 to -9.3 Kcal/mol. MD simulations delineated the stability of the protein-ligand complexes in the TIP3P model. MMGBSA and MMPBSA values of 8d were -42.46 Kcal/mol and -14.58 Kcal/mol, respectively. Further in-vitro antitubercular screening of compounds 8a, 8d, and 8e against M. tuberculosis H37Ra using XRMA protocol exhibited promising antimycobacterial activity with IC50 values 21.82 mu g/mL, 15.55 mu g/mL, and 16.56 mu g/mL, respectively. Compounds 8a, 8d, and 8e showed antibacterial activity with IC50 values 41.56 mu g/mL, 24.72 mu g/mL, and 72.45 mu g/mL respectively against the Staphylococcus aureus. 8a and 8d showed inhibition with IC50 values 39.6 mu g/mL and 27.64 mu g/mL, respectively, against Bacillus subtilis. The present study could help in the further development of lead molecules against tuberculosis.

10aand MMGBSA10aantimycobacterial activity10adocking10aMD simulations10aMMPBSA10aPodocarflavone A synthesis1 aPuranik, Ninad, V.1 aSwami, Sagar1 aMisar, Ashwini, V.1 aMamgain, Ritu1 aGulawani, Swapnaja, S.1 aDhiman, Sarkar1 aSrivastava, Pratibha uhttps://library.ncl.res.in/content/first-synthesis-podocarflavone-and-its-analogs-and-evaluation-their-antimycobacterial