Pub Date : 2022-12-27DOI: 10.3390/spectroscj1010001
C. Burda
It is my great pleasure to inaugurate the new MDPI journal, [...]
我很高兴为新一期MDPI杂志揭幕，[…]
{"title":"Spectroscopy Journal—Open Access Journal on Spectroscopy","authors":"C. Burda","doi":"10.3390/spectroscj1010001","DOIUrl":"https://doi.org/10.3390/spectroscj1010001","url":null,"abstract":"It is my great pleasure to inaugurate the new MDPI journal, [...]","PeriodicalId":88758,"journal":{"name":"The open spectroscopy journal","volume":"37 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86099674","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2015-02-19DOI: 10.2174/1874383801509010001
N. Saleh, H. Elhaes, Osama Osman, A. Mahmoud, M. Ibrahim
Fullerene (C60) is enhanced with pyrrolidine group to produce fulleropyrrolidine which is considered as one of the most important derivatives of fullerene. Fulleropyrrolidine is further modified in order to enhance its solubility which in turn could enhance its biological applications. Accordingly this work is dedicated to modify fulleropyrrolidine carbodithioic acid as NO2 group introduced at meta position. Quantitative structure-activity relationship models (QSAR) was utilized to evaluate the biological activates of the investigated compounds through some descriptors. Later on chalcogenide could be subtitled in order to form three derivative groups. The QSAR descriptors were compared with the QSAR of the parent compound. Results indicate that, NO2 group enhances the biological activity.
{"title":"Spectroscopic Analyses of Modified Fulleropyrrolidine Derivatives","authors":"N. Saleh, H. Elhaes, Osama Osman, A. Mahmoud, M. Ibrahim","doi":"10.2174/1874383801509010001","DOIUrl":"https://doi.org/10.2174/1874383801509010001","url":null,"abstract":"Fullerene (C60) is enhanced with pyrrolidine group to produce fulleropyrrolidine which is considered as one of the most important derivatives of fullerene. Fulleropyrrolidine is further modified in order to enhance its solubility which in turn could enhance its biological applications. Accordingly this work is dedicated to modify fulleropyrrolidine carbodithioic acid as NO2 group introduced at meta position. Quantitative structure-activity relationship models (QSAR) was utilized to evaluate the biological activates of the investigated compounds through some descriptors. Later on chalcogenide could be subtitled in order to form three derivative groups. The QSAR descriptors were compared with the QSAR of the parent compound. Results indicate that, NO2 group enhances the biological activity.","PeriodicalId":88758,"journal":{"name":"The open spectroscopy journal","volume":"9 1","pages":"1-6"},"PeriodicalIF":0.0,"publicationDate":"2015-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68070905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-12-16DOI: 10.2174/1874383801408010009
Milad Soleimani, Rachel Matar, Maxime Merheb
Ancient DNA (aDNA) refers to the genetic material found in dead paleontological and archeological samples. Being subject to various types of stressors, it undergoes different hydrolytic and oxidative post mortem modifications that result in the formation of DNA lesions. These lesions are found to either block the DNA polymerase during replication or induce nucleotide misincorporations. Besides, aDNA samples occur in minimal quantities; which represents an additional obstacle that researchers have to overcome in order to study aDNA. The earliest major efforts included the use of molecular cloning and polymerase chain reaction (PCR) to amplify aDNA sequences. These techniques were later found to be associated with a number of false results and unauthentic findings. There have been numerous attempts to eliminate the shortcomings of PCR and improve the quality of aDNA through avoiding contamination, repairing lesions, using translesion polymerases, etc. However, the majority of these have failed to yield accurate and specific results. Surface- enhanced resonance Raman scattering (SERRS), on the other hand, starts in the right foot by introducing a sensitive non- enzymatic approach for the specific detection of single- and double-stranded DNA. The ability of this method to evade DNA degradation is particularly important for not only studying aDNA, but also analyzing DNA refractory to PCR amplification in processed products.
{"title":"Raman Spectroscopy: A Promising Technique for Analyzing Nucleic Acid Refractory to PCR Amplification","authors":"Milad Soleimani, Rachel Matar, Maxime Merheb","doi":"10.2174/1874383801408010009","DOIUrl":"https://doi.org/10.2174/1874383801408010009","url":null,"abstract":"Ancient DNA (aDNA) refers to the genetic material found in dead paleontological and archeological samples. Being subject to various types of stressors, it undergoes different hydrolytic and oxidative post mortem modifications that result in the formation of DNA lesions. These lesions are found to either block the DNA polymerase during replication or induce nucleotide misincorporations. Besides, aDNA samples occur in minimal quantities; which represents an additional obstacle that researchers have to overcome in order to study aDNA. The earliest major efforts included the use of molecular cloning and polymerase chain reaction (PCR) to amplify aDNA sequences. These techniques were later found to be associated with a number of false results and unauthentic findings. There have been numerous attempts to eliminate the shortcomings of PCR and improve the quality of aDNA through avoiding contamination, repairing lesions, using translesion polymerases, etc. However, the majority of these have failed to yield accurate and specific results. Surface- enhanced resonance Raman scattering (SERRS), on the other hand, starts in the right foot by introducing a sensitive non- enzymatic approach for the specific detection of single- and double-stranded DNA. The ability of this method to evade DNA degradation is particularly important for not only studying aDNA, but also analyzing DNA refractory to PCR amplification in processed products.","PeriodicalId":88758,"journal":{"name":"The open spectroscopy journal","volume":"8 1","pages":"9-16"},"PeriodicalIF":0.0,"publicationDate":"2014-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68070891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-10-31DOI: 10.2174/1874383801408010001
H. E. Batal, F. ElBatal, A. Abdelghany
Optical and FT infrared absorption spectroscopic studies were carried out to investigate the spectral properties of prepared undoped and 3d transition metal oxides-doped-strontium borate glasses. The same measurements were repeat- ed after gamma-irradiation of the samples with a dose of 8 Mrad (8 10 4 Gy). The undoped strontium borate glass before irradiation exhibits a broad strong UV absorption which is related to unavoidable trace iron (Fe 3+ ions) impurities contam- inated within the raw materials used for the preparation of this glass. Examination of the optical spectra of TMs-doped glasses reveals extra characteristic UV-visible bands due to the respective doping 3d transition metal ions. Gamma irradia- tion of the undoped strontium borate glass produces induced defects within the UV and visible regions while the TMs- doped glasses reveal limited variations due to shielding effects of some TM ions in this specific host strontium borate doped glasses towards gamma irradiation. Infrared absorption spectra of the prepared glasses reveal characteristic vibrational bands due to both triangular and tetra- hedral borate groups within the wavenumber range 1200-1600 cm -1 and 800-1200 cm -1 , respectively. The addition of 3d TM dopants (0.2 %) causes no distinct variations in the main IR vibrational bands because of the low level of TM ions and their housing in the glass network structure as modifiers. Also, gamma irradiation causes no changes in the number or position of the main characteristic IR vibration bands due to the quite stability of the base glass containing high content of heavy metal (Sr 2+ ) cations.
利用光学和红外吸收光谱研究了制备的未掺杂和三维过渡金属氧化物掺杂硼酸锶玻璃的光谱特性。在样品以8 Mrad(810 4 Gy)的剂量辐照后，重复同样的测量。辐照前未掺杂的硼酸锶玻璃显示出广泛的强紫外吸收，这与制备该玻璃的原料中不可避免地含有微量铁(Fe 3+离子)杂质有关。通过对tms掺杂玻璃的光谱分析，发现了由于各自掺杂了三维过渡金属离子而产生的额外的特征紫外可见带。未掺杂硼酸锶玻璃的伽马辐射在紫外区和可见光区产生诱导缺陷，而TMs掺杂玻璃显示有限的变化，这是由于某些TM离子在这种特定的宿主硼酸锶掺杂玻璃中对伽马辐射的屏蔽作用。红外吸收光谱显示出三角形和四面体硼酸基团分别在1200 ~ 1600 cm -1和800 ~ 1200 cm -1波长范围内的特征振动带。添加3d TM掺杂剂(0.2%)后，由于TM离子的含量较低，并且它们作为改性剂驻留在玻璃网络结构中，因此主要红外振动带没有明显变化。此外，由于含有高含量重金属(Sr 2+)阳离子的基玻璃相当稳定，伽马辐照不会引起主要特征红外振动带的数量或位置的变化。
{"title":"Gamma Rays Interactions with Strontium Borate Glasses Doped with First-Row Transition Metal Oxides","authors":"H. E. Batal, F. ElBatal, A. Abdelghany","doi":"10.2174/1874383801408010001","DOIUrl":"https://doi.org/10.2174/1874383801408010001","url":null,"abstract":"Optical and FT infrared absorption spectroscopic studies were carried out to investigate the spectral properties of prepared undoped and 3d transition metal oxides-doped-strontium borate glasses. The same measurements were repeat- ed after gamma-irradiation of the samples with a dose of 8 Mrad (8 10 4 Gy). The undoped strontium borate glass before irradiation exhibits a broad strong UV absorption which is related to unavoidable trace iron (Fe 3+ ions) impurities contam- inated within the raw materials used for the preparation of this glass. Examination of the optical spectra of TMs-doped glasses reveals extra characteristic UV-visible bands due to the respective doping 3d transition metal ions. Gamma irradia- tion of the undoped strontium borate glass produces induced defects within the UV and visible regions while the TMs- doped glasses reveal limited variations due to shielding effects of some TM ions in this specific host strontium borate doped glasses towards gamma irradiation. Infrared absorption spectra of the prepared glasses reveal characteristic vibrational bands due to both triangular and tetra- hedral borate groups within the wavenumber range 1200-1600 cm -1 and 800-1200 cm -1 , respectively. The addition of 3d TM dopants (0.2 %) causes no distinct variations in the main IR vibrational bands because of the low level of TM ions and their housing in the glass network structure as modifiers. Also, gamma irradiation causes no changes in the number or position of the main characteristic IR vibration bands due to the quite stability of the base glass containing high content of heavy metal (Sr 2+ ) cations.","PeriodicalId":88758,"journal":{"name":"The open spectroscopy journal","volume":"283 3 1","pages":"1-8"},"PeriodicalIF":0.0,"publicationDate":"2014-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68070881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-05-30DOI: 10.2174/1874383801004010041
A. Christy
Published version of an article from the journal:The Open Spectroscopy Journa. Also available from the publisher:http://dx.doi.org/10.2174/1874383801004010041. Open Access
{"title":"Thermally Induced Isomerisation Kinetics of the 9c11t and 10t12c Conjugated Linoleic Acids in Triacylglycerols as Studied by FT-IR Spectrometry Aided by Gas Chromatography","authors":"A. Christy","doi":"10.2174/1874383801004010041","DOIUrl":"https://doi.org/10.2174/1874383801004010041","url":null,"abstract":"Published version of an article from the journal:The Open Spectroscopy Journa. Also available from the publisher:http://dx.doi.org/10.2174/1874383801004010041. Open Access","PeriodicalId":88758,"journal":{"name":"The open spectroscopy journal","volume":"6 1","pages":"41-48"},"PeriodicalIF":0.0,"publicationDate":"2014-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68070653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2013-12-27DOI: 10.2174/1874383801307010009
A. Christy
The adsorption properties of water molecules on maltooligosaccharides are attributed to the OH groups of the glucose rings in maltooligosaccharides. The water molecules are adsorbed onto OH groups by hydrogen bond formation. Near infrared spectroscopic and gravimetric techniques were used in analysing the adsorption characteristics of maltooligosaccharides. Near infrared spectra of the dry maltooligosaccharides were acquired during the adsorption of wa- ter molecules at a relative humidity of 50%. The amounts of water adsorbed by the samples were also recorded by an ana- lytical balance. Second derivative techniques were used in decomposing the OH combination frequency of the adsorbed water molecules in the region 5300-5000 cm -1 . The results indicate that the water molecules are adsorbed on to C2 and C3-OH groups at a higher rate compared to the adsorption onto C1-OH groups in the molecules. Adsorption also takes place onto the ethereal oxygen atoms in the glucose rings. The gravimetric results show that the adsorption of water molecules increases with the number of glucose units in the maltooligosaccharides except maltotriose which has the highest adsorption over a period of 75 minutes.
水分子在低麦芽糖上的吸附特性归因于低麦芽糖中葡萄糖环的羟基。水分子通过氢键的形成被吸附在OH基团上。采用近红外光谱和重量法分析了低麦芽糖的吸附特性。在相对湿度为50%的条件下，对水分子进行吸附，获得了干燥低聚麦芽糖的近红外光谱。用反析天平记录样品吸附的水的量。利用二阶导数技术对吸附水分子在5300 ~ 5000 cm -1区域的OH组合频率进行分解。结果表明，水分子对C2和C3-OH基团的吸附速率高于对C1-OH基团的吸附速率。吸附也发生在葡萄糖环上的空灵氧原子上。重量测定结果表明，除麦芽糖在75分钟内吸附量最高外，低麦芽糖对水分子的吸附量随着葡萄糖单位数的增加而增加。
{"title":"Water Adsorption Characteristics of Acyclic Oligosaccharides of α-Gluose Studied by Near Infrared Spectroscopy","authors":"A. Christy","doi":"10.2174/1874383801307010009","DOIUrl":"https://doi.org/10.2174/1874383801307010009","url":null,"abstract":"The adsorption properties of water molecules on maltooligosaccharides are attributed to the OH groups of the glucose rings in maltooligosaccharides. The water molecules are adsorbed onto OH groups by hydrogen bond formation. Near infrared spectroscopic and gravimetric techniques were used in analysing the adsorption characteristics of maltooligosaccharides. Near infrared spectra of the dry maltooligosaccharides were acquired during the adsorption of wa- ter molecules at a relative humidity of 50%. The amounts of water adsorbed by the samples were also recorded by an ana- lytical balance. Second derivative techniques were used in decomposing the OH combination frequency of the adsorbed water molecules in the region 5300-5000 cm -1 . The results indicate that the water molecules are adsorbed on to C2 and C3-OH groups at a higher rate compared to the adsorption onto C1-OH groups in the molecules. Adsorption also takes place onto the ethereal oxygen atoms in the glucose rings. The gravimetric results show that the adsorption of water molecules increases with the number of glucose units in the maltooligosaccharides except maltotriose which has the highest adsorption over a period of 75 minutes.","PeriodicalId":88758,"journal":{"name":"The open spectroscopy journal","volume":"7 1","pages":"9-14"},"PeriodicalIF":0.0,"publicationDate":"2013-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68070871","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2013-11-29DOI: 10.2174/1874383801307010001
W. Kreye
In a recent publication, a new unified theory of spectral line shapes was derived, which allowed for the variation of the electric dipole moment with perturber positions. The present author put the () gs term derived from the theory into a computable form, and constructed spectral line shapes from which line-core HWHM's ( ) wswere measured. These w 's were compared with experimental Fabry-Perot-interferometric results. Typically, for 2 V ∆ and T=1000 K, the percent difference between . exptl w and . compt w is ≈ 22% . () ( )
{"title":"A Computational/Spectroscopic Study of a Newly Derived General Unified Theory of Spectral Line Shapes to Measure HWHM's for an Ar-perturber/K-radiator system, Using Two 7s←4p Transitions, as Applied to the Line Core","authors":"W. Kreye","doi":"10.2174/1874383801307010001","DOIUrl":"https://doi.org/10.2174/1874383801307010001","url":null,"abstract":"In a recent publication, a new unified theory of spectral line shapes was derived, which allowed for the variation of the electric dipole moment with perturber positions. The present author put the () gs term derived from the theory into a computable form, and constructed spectral line shapes from which line-core HWHM's ( ) wswere measured. These w 's were compared with experimental Fabry-Perot-interferometric results. Typically, for 2 V ∆ and T=1000 K, the percent difference between . exptl w and . compt w is ≈ 22% . () ( )","PeriodicalId":88758,"journal":{"name":"The open spectroscopy journal","volume":"66 1","pages":"1-8"},"PeriodicalIF":0.0,"publicationDate":"2013-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68070857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2012-08-10DOI: 10.2174/1874383801206010009
A. Abdelghany
Samples from binary lead borate glass system doped with minor quantities of copper have been prepared by conventional melt-annealing technique. X-ray diffraction (XRD) has been used to prove the amorphous nature of prepared glasses. Structural and optical properties were investigated using FTIR and UV-vis. Spectroscopic investigations were ap- proved using density function theory (DFT) calculations. Deconvolution analysis technique (DAT) combined with DFT technique were employed to interpret both of the theoretical and experimental IR data of this glass system and their agreement. Experimental IR data reveal the presence of both triangular and tetrahedral borate groups besides the sharing of Pb-O units. Direct and indirect optical energy band gaps before and after doping with different percents of copper were calculated to evaluate the role of copper in the glassy matrix. Undoped glass sample is observed to exhibit strong UV absorption due to the combined contributions of absorption of both Pb 2+ ions and trace iron impurities. The presence of both Cu 2+ ions to- gether with the other copper valence state Cu + has been proved by the appearance of extra visible absorption bands.
{"title":"Combined DFT, Deconvolution Analysis for Structural Investigation of Copper -doped Lead Borate Glasses","authors":"A. Abdelghany","doi":"10.2174/1874383801206010009","DOIUrl":"https://doi.org/10.2174/1874383801206010009","url":null,"abstract":"Samples from binary lead borate glass system doped with minor quantities of copper have been prepared by conventional melt-annealing technique. X-ray diffraction (XRD) has been used to prove the amorphous nature of prepared glasses. Structural and optical properties were investigated using FTIR and UV-vis. Spectroscopic investigations were ap- proved using density function theory (DFT) calculations. Deconvolution analysis technique (DAT) combined with DFT technique were employed to interpret both of the theoretical and experimental IR data of this glass system and their agreement. Experimental IR data reveal the presence of both triangular and tetrahedral borate groups besides the sharing of Pb-O units. Direct and indirect optical energy band gaps before and after doping with different percents of copper were calculated to evaluate the role of copper in the glassy matrix. Undoped glass sample is observed to exhibit strong UV absorption due to the combined contributions of absorption of both Pb 2+ ions and trace iron impurities. The presence of both Cu 2+ ions to- gether with the other copper valence state Cu + has been proved by the appearance of extra visible absorption bands.","PeriodicalId":88758,"journal":{"name":"The open spectroscopy journal","volume":"6 1","pages":"9-14"},"PeriodicalIF":0.0,"publicationDate":"2012-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68070801","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2012-08-10DOI: 10.2174/1874383801206010002
H. Elhaes
Polyaniline is among a family of conductive polymers, that exhibits properties similar to some metals. Accord- ingly quantum mechanical calculations have been performed to study the possible polymerization of aniline on the surface of fullerene. Several model molecules representing the polymerization of aniline are studied; polymerization is tested with fullerene and fulleropyrrolidine surfaces. Total dipole moment, ionization potential, molecular weight, molecular dimen- sion and molecular point group for C60-aniline and C60- pyrrolidine-aniline have been computed with the semiempirical PM3 method. The molecular point group has changed into C1 point group corresponding to C60 -aniline and C60- pyr- rolidine-aniline, which reflects a change in the symmetry. Results indicate also that polarization increases the calculated total dipole moment, molecular weight and molecular dimension while ionization potential has slightly decreased. Final heat of formation increases with temperature for both C60-aniline and C60-pyrrolidine aniline. This reflects the thermal stability of the polymerized aniline on both fullerene and fulleropyrrolidine. Calculated HOMO-LUMO energy indicate that polyaniline which polymerizes on fullerene is the most probable.
{"title":"Studying the Polymerization of Aniline on Fullerene","authors":"H. Elhaes","doi":"10.2174/1874383801206010002","DOIUrl":"https://doi.org/10.2174/1874383801206010002","url":null,"abstract":"Polyaniline is among a family of conductive polymers, that exhibits properties similar to some metals. Accord- ingly quantum mechanical calculations have been performed to study the possible polymerization of aniline on the surface of fullerene. Several model molecules representing the polymerization of aniline are studied; polymerization is tested with fullerene and fulleropyrrolidine surfaces. Total dipole moment, ionization potential, molecular weight, molecular dimen- sion and molecular point group for C60-aniline and C60- pyrrolidine-aniline have been computed with the semiempirical PM3 method. The molecular point group has changed into C1 point group corresponding to C60 -aniline and C60- pyr- rolidine-aniline, which reflects a change in the symmetry. Results indicate also that polarization increases the calculated total dipole moment, molecular weight and molecular dimension while ionization potential has slightly decreased. Final heat of formation increases with temperature for both C60-aniline and C60-pyrrolidine aniline. This reflects the thermal stability of the polymerized aniline on both fullerene and fulleropyrrolidine. Calculated HOMO-LUMO energy indicate that polyaniline which polymerizes on fullerene is the most probable.","PeriodicalId":88758,"journal":{"name":"The open spectroscopy journal","volume":"6 1","pages":"2-8"},"PeriodicalIF":0.0,"publicationDate":"2012-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68070761","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2012-08-10DOI: 10.2174/1874383801206010015
M. Ibrahim, N. Saleh, W. Elshemey, A. Elsayed
The presented molecular modeling is utilized to innovate new peptidomimetic compounds. These proposed compounds are designed to act as HCV NS3 protease antiviral. The suggested antivirals are divided into two groups. The first group has hexapeptide (Glu-Asp-Val-Val-Cys-Cys) binding to cellulose monomer at positions 2, 3 or 6 while the second group has hexapeptide (Glu-Asp-Val-Val-Cys-Cys) binding to cellulose dimer at positions 2, 3, 6, 2', 3'or 6'. Semi- empirical PM3 quantum mechanical method is first utilized for optimization, then to calculate the vibrational spectra of these novel compounds. It is found that higher dipole moment (11.907 Debye) corresponds to the hexapeptide (Glu-Asp- Val-Val-Cys-Cys) binding to cellulose dimer at position 2' compound. Accordingly, calculation is repeated at HF/3- 21g**and B3LYP/3-21g** for such compound for verification.
{"title":"A Novel Peptidomimetic Compounds as HCV-NS3 Protease Inhibitors: Spectroscopic Analysis","authors":"M. Ibrahim, N. Saleh, W. Elshemey, A. Elsayed","doi":"10.2174/1874383801206010015","DOIUrl":"https://doi.org/10.2174/1874383801206010015","url":null,"abstract":"The presented molecular modeling is utilized to innovate new peptidomimetic compounds. These proposed compounds are designed to act as HCV NS3 protease antiviral. The suggested antivirals are divided into two groups. The first group has hexapeptide (Glu-Asp-Val-Val-Cys-Cys) binding to cellulose monomer at positions 2, 3 or 6 while the second group has hexapeptide (Glu-Asp-Val-Val-Cys-Cys) binding to cellulose dimer at positions 2, 3, 6, 2', 3'or 6'. Semi- empirical PM3 quantum mechanical method is first utilized for optimization, then to calculate the vibrational spectra of these novel compounds. It is found that higher dipole moment (11.907 Debye) corresponds to the hexapeptide (Glu-Asp- Val-Val-Cys-Cys) binding to cellulose dimer at position 2' compound. Accordingly, calculation is repeated at HF/3- 21g**and B3LYP/3-21g** for such compound for verification.","PeriodicalId":88758,"journal":{"name":"The open spectroscopy journal","volume":"6 1","pages":"15-21"},"PeriodicalIF":0.0,"publicationDate":"2012-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68070815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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