Current physical chemistry最新文献

{"title":"pH-metric titration technique for the study of metal-complexes of substituted 2- Oxo-2H-Chromene-3-Carbohydrazide derivatives in solution: calculation of stability constants","authors":"Pandurang Choudhari, A. C. Dongapure","doi":"10.2174/1877946813666230508143315","DOIUrl":"https://doi.org/10.2174/1877946813666230508143315","url":null,"abstract":"\u0000\u0000In coordination chemistry, the stability of complexes is expressed in terms of the formation constant of complexes. In coordination complexes, the temperature is very important. It plays an important role in complex formation reaction. Temperature affects metal-ligand stability constant (log K) and proton-ligand stability constant (pK). The metal ion Mn2+, Co2+, Ni2+, and Cu2+ at different temperatures form complexes with 4-sulfamethoxazoleazo-3-methyl-2-pyrazolin-5-one are reported. The metal-ligand stability constant (logK) and proton-ligand stability constant (pK) of Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) with organic ligand n-[2-hydroxy-1-napthalydene]-2-methylanilline at 0.1 M ionic strength in 60% dioxane-water medium is studied. The study of thermodynamic parameters and stability constant of complexes of substituted thiazole Schiff bases with rare earth metal ions in mixed solvent is reported.\u0000\u0000\u0000\u0000The study of coordination compounds and a lot of work has been done on metal-ligand stability constant. The same transition metal ion form complexes with substituted pyrazole for this metal-ligand stability constant are determined.\u0000\u0000\u0000\u0000Pointwise Calculation Method Half Integral Method.\u0000\u0000\u0000\u0000The values of logK1 and logK2 are determined from the metal-ligand formation curve at formation numbers 0.5 and 1.5. In all cases, logK1 is greater than logK2. The ratio logK1/logK2 is positive and greater than one in all systems. This implies that there is little or no steric hindrance to the addition of the secondary ligand molecules. The difference between logK1 - logK2 is usually positive. If the difference between logK1 and logK2 is less than 2.5, simultaneous formation of 1:1 and 1:2 complexes occurs and if it is more than 2.5, then stepwise complex formation occurs. In the present case, in all systems, it is less than 2.5. This indicates the simultaneous formation of 1:1 and 1:2 complexes takes place.\u0000\u0000\u0000\u0000A pH-metric study of Substituted 2-oxo-2H-chromene-3-carbohydrazide derivatives with metal ions Fe(III), and Mn(II) occurs. The graphical representation of the curve shows that the acid + ligand curve is separated from the corresponding acid + ligand + metal curve in this system. The formation of a complex is indicated. Half integral method and pointwise calculation method give nearly similar results. The values of stability constants for all systems indicate that the complexes formed in these processes are stable.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43319479","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}

{"title":"Cyclodextrin – Essential Oil Complexes Studied by Thermal Gravimetry Analysis - Differential Scanning Calorimetry","authors":"K. Patil, G. Gupta, Vasim Shaikh","doi":"10.2174/1877946813666230412080339","DOIUrl":"https://doi.org/10.2174/1877946813666230412080339","url":null,"abstract":"\u0000\u0000The results of studies of thermal gravimetry analysis (TGA) and differential scanning calorimetry (DSC) profiles for pure α–cyclodextrin (α–CD), β––cyclodextrin (Β–CD), neem oil, clove oil and their adducts α–CD–clove oil, β––CD–clove oil andα––CD–neem oil in the temperature range of 303 – 773 K have been reported.\u0000\u0000\u0000\u0000Even though the thermal data for pure α–/ β––CD, clove/neem oil and their inclusion adducts are still not explored up to the mark. Furthermore, the calculations of specific heat capacity at constant pressure (Cp) as a function of temperature are being made for the inclusion of adducts. It is observed that the calculated Cp values from DSC curves are of low magnitude for α––CD–neemoil adduct as compared to that of individual constituents over the temperature range studied and has been attributed to the partial inclusion of neem oil as a guest in the cavity of α––CD macrocycles. An interesting pattern for the Cp values is found to emerge in the case of α––CD–clove oil and Β––CD–clove oil adducts wherein the calculated Cp values are higher in magnitude than for pure clove oil but are of lower magnitude than that of the pure cyclodextrins.\u0000\u0000\u0000\u0000To study the thermal gravimetry analysis behaviour for –cyclodextrin–clove oil, –cyclodextrin–neem oil and –cyclodextrin–clove oil adducts using TGA–DSC.\u0000To compute specific heat capacity at constant pressure, as a function of temperature for the studied systems.\u0000\u0000\u0000\u0000Such variation in the specific heat capacity values of adducts are attributed to the composition of neem oil (a blend of triglycerides) as well as of clove oil (a blend of phenolic eugenol and eugenol acetate with hydrocarbons), which on a structural basis having limitations to form inclusion complex entities fully due to size and stereochemical constraints.\u0000\u0000\u0000\u0000The results are discussed in terms of the encapsulation of non-polar chain and the structural decomposition due to thermal energy.\u0000\u0000\u0000\u0000Using thermal methods, the attempt to understand the possibilities of molecular complex formation between cyclodextrins and medicinally important neem oil and clove oil is described. The crystals of inclusion compounds for clove oil and neem oil with –CD and –CD are synthesized. The results of TGA–DSC for the crystals are presented and analysed.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45935287","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}

{"title":"Green Tea Catechins as Potential Drug Scaffolding Molecules in Structural Studies with Diverse Protein Targets","authors":"Kimberly Ann Stieglitz, Hortensia Gomes Leal, Jinbo Ge, Dong-Chan Yoo, M. Arya, Carlton Anthony Taft, Gemma R Topaz","doi":"10.2174/1877946813666230403092546","DOIUrl":"https://doi.org/10.2174/1877946813666230403092546","url":null,"abstract":"\u0000\u0000Previous studies provide substantial evidence that catechins, polyphenol bioactive compounds, exhibit medicinal benefits. These polyphenols are found in abundance in green teas, including a combination of the four major types of catechins: (-)-Epicatechin (EC), (-)-Epicatechin-3-gallate (ECG), (-)- Epigallocatechin (EGC), and (-)-Epigallocatechin-3-gallate (EGCG). Although all four exhibit medicinal benefits, the catechin cited in the literature the most is EGCG, so derivatives of this catechin were selected for these studies. Literature searches identified catechins as biologically active compounds for a diverse set of diseases ranging from cancer, metabolism, neurological, and neuromuscular ailments. A diverse set of potential protein targets for docking with catechin derivatives was first identified as a list (n=48). The targets were then selected based on the presence of 3D protein coordinates for these targets provided by the Rutgers Consortium for Structural Biology (RCSB) Protein Data Bank (PDB) (n=10). The surfaces of the 3D protein targets were evaluated with computational methods to identify potential binding sites for the EGCG catechin derivatives. Static and flexible docking was done using target protein binding sites performed with the catechin derivatives followed by molecular dynamics (MD). MD protocols were run to confirm binding in the physiological range and environment. In summary, the results of computational protocols confirmed predicted binding by docking with MD of several catechin derivatives to be used as scaffolds once validated in lab-based assays. Possible changes to these scaffolding molecules that could result in tighter, more specific binding is discussed.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45469020","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}

{"title":"Thermal analysis and biocidal studies of Copper (II) soap-groundnut complex containing urea and thiourea as a ligand","authors":"Asha Meena, Rashmi Sharma, Vandana Sukhadia","doi":"10.2174/1877946813666230331090939","DOIUrl":"https://doi.org/10.2174/1877946813666230331090939","url":null,"abstract":"\u0000\u0000The present research work aims to report new findings in the field of thermogravimetric analysis and biocidal studies for copper (II) groundnut complexes with urea and thiourea ligands.\u0000\u0000\u0000\u0000Studies of thermal degradation of surfactants have great interest for determining the thermal stability and characterization of copper soap complexes, as well as it contributes to the solution of environmental problems.\u0000\u0000\u0000\u0000Studies on the thermal decomposition of synthesized complexes have great importance for calculating the thermal stability and characterization of copper (II) soap complexes, and represent new investigations on the solution of environmental problems.\u0000\u0000\u0000\u0000The objective of this study is to evaluate the kinetic analysis of Copper (II) soap complexes of nitrogen and sulphur containing ligand with the help of thermogravimetric analyser (TGA), as this technique is commonly applied for thermal analysis.\u0000\u0000\u0000\u0000The objective of this study was to conduct the kinetic analysis of copper (II) soap complexes of nitrogen and sulphur-containing ligands with the help of a thermogravimetric analyser (TGA), as this technique is commonly applied for thermal analysis.\u0000\u0000\u0000\u0000In relevance of aforesaid applications, the present work deals to determine the different thermal degradation steps of newly synthesized copper (II) groundnut urea complex (CGU) and copper (II) groundnut thiourea complex (CGT) by using Coats-Redfern, Horowitz-Metzger, Broido, and Piloyan-Novikova equations for evaluating kinetic parameters, i.e. activation energy (E), rate constant, order of decomposition reaction and pre-exponential factor (Z).\u0000\u0000\u0000\u0000In relevance of aforesaid applications, the present work deals with determining the different thermal degradation steps of newly synthesized copper (II) groundnut urea complex (CGU) and copper (II) groundnut thiourea complex (CGT) by using Coats-Redfern, Horowitz-Metzger, Broido, and Piloyan-Novikova equations for determining kinetic parameters, i.e., the energy of activation (E), rate constant, order of decomposition reaction, and pre-exponential factor (Z).\u0000\u0000\u0000\u0000The results obtained from kinetic parameters were used to evaluate the thermodynamic parameters, i.e., entropy of activation (ΔS), enthalpy of activation (ΔH), and Gibbs free energy of activation (ΔG), corresponding to the activation by using previously mentioned equations. Kinetics of degradation for the synthesized complexes in solid state were studied using thermogravimetric analysis technique (TGA) in nitrogen atmosphere.\u0000\u0000\u0000\u0000Moreover, the results obtained from kinetic parameters were used to evaluate the thermodynamic parameters, i.e. entropy (ΔS), enthalpy (ΔH) and Gibbs free energy (ΔG) corresponding to the activation by using previously mentioned equations. Kinetics of degradation of for the synthesized complexes in solid state were studied using thermogravimetric analysis technique (TGA) in nitrogen atmosphere.\u0000\u0000\u0000\u0000The present study has discussed the biocidal activities of these complexes a","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43978264","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}

{"title":"Gas Phase Reaction of Ketene with H2S in Troposphere: Catalytic Effects of Water and Ammonia","authors":"P. Biswas, Saptarshi Sarkar, Pankaj Sharma","doi":"10.2174/1877946813666230322092304","DOIUrl":"https://doi.org/10.2174/1877946813666230322092304","url":null,"abstract":"\u0000\u0000To get an insight of the energetics and kinetics of a reaction between ketene and H2S in troposphere which has not been studied before.\u0000\u0000\u0000\u0000Additions of water monomer (H2O) to simplest ketene i.e, H2C=C=O (mentioned as ketene,henceforth) in Earth's atmosphere result in formation of acetic acid.However, this reaction\u0000is not feasible under tropospheric conditions due to high reaction barrier amounting to nearly 40\u0000kcal mol-1. Signicant reduction of barrier height (below 20 kcal mol-1) is achieved upon ad-\u0000dition of another H2O as catalyst. It is worth mentioning that like H2O and ammonia (NH3), H2S could also play important role in the loss mechanism of various atmospherically important species.\u0000\u0000\u0000\u0000Due to close similarity with H2O, studying sulfolysis reaction between ketene and H2S could provide some interesting insights into the nature of hydrogen bonded complexes of ketene as well as the impact of product formed under the atmospheric conditions.\u0000\u0000\u0000\u0000Water and ammonia catalyzed gas-phase addition reaction of ketene with H2S has been inves-\u0000tigated using CCSD(T)-F12a/cc-pVTZ-F12a//M06-2X/6-311++G** level of calculation. In this study, rate constants for all possible reaction channels are calculated using transition state theory.\u0000\u0000\u0000\u0000It is found that, under tropospheric conditions, the\u0000catalyzed reaction channels are signicantly faster than uncatalyzed reactions. Between the\u0000two catalysts, ammonia acts as better catalyst than water for this reaction. Since concen-\u0000tration of water is manyfold larger than ammonia, eective rate of water catalyzed reaction\u0000becomes higher than that of ammonia. Under combustion condition, ammonia catalyzed\u0000channel is faster below 1500 K, while the uncatalyzed reaction channel becomes faster above\u0000that temperature.\u0000\u0000\u0000\u0000Results from the present study show that barrier for thioacetic acid formation through uncatalyzed sulfolysis of ketene is substantially high. The extent of barrier is lowered appreciably by ammonia compared to water as catalyst. It has been observed that hydrolysis reaction is more probable than sulfolysis reaction under atmospheric condition in troposphere, but, ammonia catalysed sulfolysis is the fastest one at 298 K. Effective rate constant of water catalysed hydrolysis reaction is found to be more than ammonia catalysed reaction due to higher monomer concentration of water than ammonia.Ammonia catalyzed reaction rate increases monotonously with increasing temperature. Further rate coefficient for uncatalyzed reaction is found to be dominant under combustion conditions i.e. above 1500 K.\u0000\u0000\u0000\u0000This reaction has not been studied elsewhere though similar type of atmospherically important reactions were studied in details.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47919941","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}

{"title":"Roles of the Stereochemical Code and the Entropic Index q in the Protein Folding Process: How to Map Out Folding Intermediate Conformationsns","authors":"J. P. Dal Molin, Victor Henrique Ribeiro Silva, Letícia Antonelli de Rosa, Ricardo Oliveira dos Santos Soares, Pablo Andrei Silva, A. Caliri","doi":"10.2174/1877946813666230220115356","DOIUrl":"https://doi.org/10.2174/1877946813666230220115356","url":null,"abstract":"\u0000\u0000Here, the inverse protein folding problem is approached from the viewpoint of the entropic index q. We present a brief overview of the problem. Further, we provide general information about the three-dimensional structure of proteins and the universal characteristics of the folding process.\u0000\u0000\u0000\u0000We explain how the stereochemical model was conceived. Our main objective is to change how Monte Carlo (MC) simulations are performed. We replace the Boltzmann weight with the Tsallis weight in order to achieve better sampling. This change leads to the q Monte Carlo method (MCq). There are two main ways to employ the index q: one is to set it as a fixed parameter (MCq*), and the other is to set it as an autonomous variable associated with the instantaneous molecular radius of gyration, a feature that is allowed by the Beck–Cohen superstatistics. In addition, we propose a meaningful physical interpretation for the index q. Furthermore, we explain how to assemble amino acid sequences for the inverse problem.\u0000\u0000\u0000\u0000We present several results and discuss the implications associated with the MC and MCq methods. The latter method is an efficient approach to tracking down folding intermediate conformations, which can enable us to better find and define folding pathways for successive configurations of a polymeric chain kept in solution at the same macroscale temperature, T.\u0000\u0000\u0000\u0000We have explained how and why protein kinetics becomes significantly more advantageous when we employ q ≠ 1. However, this is only possible if we set the correct upper value of qmax.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48073975","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}

{"title":"Study on Thermal Decomposition Mechanisms of Indian Honey of Different Origins using Differential Scanning Calorimetry and Vector Elemental Analyzer Techniques","authors":"A. Chaudhary, M. Sajid, M. Satheesh, H. Basha, K. Jaleeli","doi":"10.2174/1877946813666230123123127","DOIUrl":"https://doi.org/10.2174/1877946813666230123123127","url":null,"abstract":"\u0000\u0000This paper reports the thermal decomposition mechanisms of five pure honey samples of Indian origin using Differential Scanning Calorimetry (DSC) and Euro Vector Elemental Analyzer (EVEA) techniques.\u0000\u0000\u0000\u0000We have identified three transition temperatures along with a change in specific heat capacity (ΔCp), change in enthalpy (ΔH), and Gibbs free energy ( ΔG) of these samples. Finally, samples were subjected to thermal elemental analyses to quantify the released amount of O, N, C, and H. Since glucose, fructose, and sucrose are the principal ingredients, they are present in the honey sample, along with good numbers of other organic molecules in small quantities. In addition, we have also recorded the C, H, and O percentages of pure glucose, fructose, and sucrose powders and correlated the ratio of C/H and C/O with honey samples.\u0000\u0000\u0000\u0000The decomposition temperature for honey samples lies between 113.83 oC and 127.07 oC range. The ratios of these elements help us to ascertain the purity of these samples as well as to identify the dominating percentage of principal ingredients present in the given honey sample\u0000\u0000\u0000\u0000The obtained experimental results were further used to identify the source of origin and medicinal quality and stability of honey samples.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45220037","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}

{"title":"Meloxicam Performances For Copper Corrosion Inhibition In 1m Hno3:\u0000Experimental And Theoretical Approaches","authors":"Ehouman Ahissan Donatien, Bamba Amara, Mariko Kalifa, Kouakou Eric, Diabate Massogbè, Sanou Ali, Kouakou Adjoumani Rodrigue, Niamien Paulin Marius","doi":"10.2174/1877946813666221117101443","DOIUrl":"https://doi.org/10.2174/1877946813666221117101443","url":null,"abstract":"\u0000\u0000Copper is a metal that is widely used in many fields such as industry and construction, etc. These different industrial sectors use acid solutions such as nitric acid and hydrochloric acid, etc. The use of acid solutions in the industrial environment causes degradation of materials. In recent decades, the use of corrosion inhibitors has become very essential.\u0000\u0000\u0000\u0000The objective of our study is to test the performance of meloxicam as a copper corrosion inhibitor in a nitric acid medium.\u0000\u0000\u0000\u0000The studies were conducted using the gravimetric method and density functional theory (DFT) at B3LYP/6-311G (d,p) level of theory. The inhibitory efficiency of the molecule increases with increasing concentration of Meloxicam, but decreases with increasing temperature. The adsorption of the molecule on the copper surface follows the Villamil model.\u0000\u0000\u0000\u0000The thermodynamic quantities of adsorption and activation were determined and discussed. Quantum chemical calculations have allowed determining the molecular descriptors.\u0000\u0000\u0000\u0000There is a good agreement between the experimental and theoretical results. Electrochemical studies are envisaged.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49620165","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}

{"title":"A Review on the Synthesis and Pharmacological Activity of Heterocyclic Compounds","authors":"J. Baranwal, Smriti Kushwaha, Swastika Singh, Archana Jyoti","doi":"10.2174/1877946813666221021144829","DOIUrl":"https://doi.org/10.2174/1877946813666221021144829","url":null,"abstract":"\u0000\u0000Biologically active compounds play a very important role in our daily life. Almost all the biologically active compounds contain heteroatoms and among these a major portion are heterocycles. Heterocycles are a significant component in drug development programs. Drugs containing a heterocyclic moiety are highly valued resources in the fight against human and animal diseases and disorders. Some of these compounds are utilized as anticonvulsants antivirals, anti-inflammatory, and central vasodilators, while others are used as nontherapeutic anthelmintics, diuretics, anti-hypertensives, uricosurics, fungicides, bactericides, herbicides. In this review, we have discussed the chemistry of heterocyclic compounds such as Quinoxaline, Triazole, Pyrimidine, Pyridine, Oxadiazole, Thiazole, Indole, and Azepine. Besides some of their recent synthetic methodologies, their pharmaceutical importance is also discussed. Undoubtedly, the contents of this review will motivate readers to do more novel work in this area which will accelerate the journey towards the exploration of the pharmacological activity of heterocyclic compounds.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47320283","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}

{"title":"Dft And Molecular Docking Analysis Of Newly Synthesized Compound (2e)-3-[3-(Benzyloxy) Phenyl]-1-(4’-Chlorophenyl)-2-Propen-1-One [Bpclpo]","authors":"S. Xavier, K. Anbukarasi, A. Hasan, Yeap Lon Er, J. Jamalis, S. Sebastian, S. Periandy.","doi":"10.2174/1877946812666220928102954","DOIUrl":"https://doi.org/10.2174/1877946812666220928102954","url":null,"abstract":"\u0000\u0000To synthesise (2E)-3-[3-(benzyloxy) phenyl]-1-(4’-chlorophenyl)-2-propen-1-one [BPClPO] and perform DFT and molecular docking analysis of the synthesized compound to better understand its medicinal properties.\u0000\u0000\u0000\u0000The parent molecule in the skeleton of this chalcone is the benzyloxy phenyl, which is linked to the chlorophenylpropen at C-3. The hydrophobic phenyl groups are naturally resistant to oxidation and reduction. Antiviral, antimalarial, antibacterial, anti-inflammatory, anticancer, antioxidant, antitubercular, and anti-Alzheimer activities are among the many pharmacological properties of chalcone derivatives. As a result, chalcone-based compounds are investigated using molecular docking and molecular modelling calculations to determine their suitability for drug formulation.\u0000\u0000\u0000\u0000The characterization of BPClPO is investigated in this study using various approaches, including wavefunction analysis and spectral analysis, which are associated with quantum chemical calculations to investigate its medicinal properties.\u0000\u0000\u0000\u0000The Gaussian 09W programme was used to perform computational chemistry calculations. The BPClPO's molecular structure was optimised, and the vibrational frequencies, Natural Bond Orbital (NBO), Fukui function, electronic properties and Nuclear Magnetic Resonance (NMR) chemical shifts were calculated using the B3LYP/6-311G (d, p) as the basis set. The VMD user interface and Multiwfn (3.4.1) software were used to conduct topological analyses of the Electron Localization Function (ELF), Localized Orbital Locator (LOL) and Reduced Density Gradient (RDG). The binding sites of active cancer proteins were calculated using autodock and auto grid.\u0000\u0000\u0000\u0000Theoretical reaction path investigation was done for BPClPO to detect reactions from the parent chemical to the synthesized compound. Theoretical bond lengths and bond angles are compared with XRD values. Theoretical values of vibrations caused by electron-rich and electron-deficient centres were investigated. The electronic spectra of λmax were examined under UV-Vis light and the electron absorbance spectrum was absorbance wavelength and oscillator strength compared to theoretical values. The electron-rich carbon atoms are deshielded in NMR, resulting in stronger fields and chemical shifts. The Harmonic Oscillator Model of Aromaticity (HOMA) retainability of aromaticity in the addition and removal of electrons is examined in the Nucleus Independent Chemical Shift (NICS) study. The stability of the compound was investigated using Thermo-Gravimetric analysis and Differential Scanning Calorimeter (TG/DSC) analysis. Four cancer proteins with the reactive site were studied in docking simulations.\u0000\u0000\u0000\u0000The NBO analysis determined the intramolecular charge transfer within the molecule of high stabilization transition from C34-C37 donor to C35-C39 acceptor of (22.31 Kcal/mol) (→*) due to phenyl transition belonging to Cl atom in the ring. In the solvent phase, UV-visible spectra reveal a prominen","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45892709","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}