Sami Publishing CompanyAdvanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry2716-96342120200301Lab-in-Silico Insights1210482410.33945/SAMI/AJCB.2020.1.1ENMahmoud MirzaeiBiosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran0000-0001-9346-4111Journal Article20200311Recent developments in computer hardware and software, in addition to modern algorithms, have led to new era of scientific laboratories; called Lab-in-Silico. The simulation protocols have been evaluated for several types of chemical matters and reactions to simulate the real systems in the computers. There is no doubt in the importance of efforts in the experimental chemical laboratories to yield novel materials, but the simulation processes could push ideas into products at the higher accuracy. Knowledge about what happens during the reactions and the corresponding mechanisms is always an important task for those scientists working on the mystery of chemistry. Sami Publishing CompanyAdvanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry2716-96342120200313Aflavinines: History, Biology and Total Synthesis3910484510.33945/SAMI/AJCB.2020.1.2ENDirgha RajJoshiCollege of Pharmacy,Yonsei University, Yeonsu-gu,Incheon, Republic of Korea0000-0002-0303-5677Nisha AdhikariCollege of Pharmacy, Gachon University, Yeonsu–gu,Incheon, Republic of KoreaJournal Article20200221This review aims to provide overall aspects of the history, biology, chemistry and the total synthesis of Aflavinines. The origin of this molecule traced back from the isolation and structural elucidation by Clardy and co–workers in 1980 [<em>Tetrahed. Lett. 1980;21:243–246</em>]. Most of the previously published total syntheses were covered in a brief summary and the key points of each work are highlighted. Moreover, various antiinsectant and antiviral Aflavinines congener are presented. This review is almost the first in Aflavinine topics covering all aspects in brief, to the best of our knowledge.Sami Publishing CompanyAdvanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry2716-96342120200301Determination of Selenium in Biological Samples by Flame Atomic Absorption Spectrometry after Preconcentration on Modified Polyurethane Foam101710489210.33945/SAMI/AJCB.2020.1.3ENMariam AmbarakDepartment of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya0000-0002-2888-6590Abdelsalam AsweisiDepartment of Chemistry, Faculty of Science, University of Benghazi, Benghazi, LibyaJournal Article20191227An analytical method has been proposed based on the separation and determination of selenium(IV) ion using polyurethane foam as a solid sorbent coated with ammonium pyrrolidine dithiocarbamate (APDC). Different factors including the pH of sample solution, time of extraction, volume of sample, and amount of the loaded and unloaded polyurethane foam were examined and a preconcentration factor of 5 was obtained. The interference effects of some additional salts in the solution such as NaCl, FeCl<sub>3</sub>, BaCl<sub>2</sub>, CH<sub>3</sub>COONa and Na<sub>2</sub>SO<sub>4</sub> have been investigated. The improved limit of detection (LOD) for the method is 0.064 mg/L. The improved LOD is much lower than the LOD of FAAS and approaching the LOD of GFAAS. The new developed procedure SPE-FAAS has been Found to be successful in separating the complex matrices (human hair, bovine liver, pork liver, bovine muscle) and pre-concentrating selenium ion from real blood sample. The developed method for solid-liquid extraction is convenient, simple, sensitive and of low costs.Sami Publishing CompanyAdvanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry2716-96342120200316Selective Adsorption Function of B16C16 Nano-Cage for H2O, CO, CH4 and NO2182510494710.33945/SAMI/AJCB.2020.1.4ENShaghayegh AriaeiDepartment of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, IranHossein BasiriYoung Researchers and Elite Club, Touyserkan Branch, Islamic Azad University, Touyserkan, IranMojtaba RamezaniDepartment of Chemical Engineering, Ayatollah Amoli Branch, Islamic Azad University, Amol, IranJournal Article20200208The interactions between boron carbide (BC) nanocluster of B<sub>16</sub>C<sub>16</sub> and H<sub>2</sub>O, NO<sub>2</sub>, CO, and CH<sub>4</sub> small molecules were investigated by using density functional theory (DFT) computations to exploit the structural and electronic properties of the adsorbate/cluster complexes. The calculated adsorption energies of the most stable states are -16.6, -0.17, -1.28, -0.18 eV for NO<sub>2</sub>, CO, H<sub>2</sub>O, and CH<sub>4</sub> molecules, respectively. Meanwhile, the interactions between CO and CH<sub>4</sub> molecules and the cluster induce dramatic changes to the cluster electronic properties so that the molecular orbital (HOMO/LUMO) gap of cluster decreased its original value. It was shown that the phenomenon leads to an increment in the electrical conductivity of the cluster at a definite temperature. Furthermore, it is revealed that the adsorptions of NO<sub>2</sub> and H<sub>2</sub>O molecules have no significant effects on the electronic properties of the cluster. Thus, this work suggests that the investigated B<sub>16</sub>C<sub>16</sub> nano-cage could work as a selective gas sensor device towards CO, CH<sub>4</sub>, NO<sub>2</sub> and H<sub>2</sub>O molecules.Sami Publishing CompanyAdvanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry2716-96342120200301Withaferin A (WIT) Interaction with beta–Tubulin to Promote Tubulin Degradation: In Silico Study263210491510.33945/SAMI/AJCB.2020.1.5ENMehdi NabatiResearch and Development Department, Shari Pharmaceutical Company, Tehran, Iran0000-0002-3353-0628Elham PournamdariDepartment of Science, Islamshahr Branch, Islamic Azad University, Islamshahr, IranYahya Dashti-RahmatabadiScience and Research Branch, Islamic Azad University, Tehran, IranSaman SarsharLorestanPhysics Department, Faculty of Science, Lorestan University, Khorramabad, IranJournal Article20200220The main purpose of present study is evaluation of structural and medicinal properties for Withaferin A (WIT) using density functional theory (DFT) method. All studies are done via computational chemistry methods using Gaussian 03 and Molegro Virtual Docker (MVD) software packages and SwissADME web-based tool. Molecular structure of WIT was optimized at the B3LYP/6-311++G(d,p) theoretical level of DFT. The reactivity and stability properties of the optimized molecule were explored via global reactivity indices. Calculating the reactivity indices using energies of frontier molecular orbitals (FMOs) showed that WIT is stable against the oxidizing agents in the cell and has low reactivity against the biomolecules. On the other hand, the docking analysis data indicated the steric interactions play important role in WIT binding to beta-Tubulin via the residues Tyr224, Cys12, Gln11, Asn101, Gly143, Gln15, Gly144, Asn206, Gly142, and Asp179.Sami Publishing CompanyAdvanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry2716-96342120200301Computational Studies of Furanone and its 5Methyl/5Phenyl Derivatives333810493210.33945/SAMI/AJCB.2020.1.6ENNikoo GhanbariFaculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, IranHoma AzizianDepartment of Medicinal Chemistry, School of Pharmacy-International Campus, Iran University of Medical Sciences, Tehran, IranMahmoud MirzaeiBiosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran0000-0001-9346-4111Journal Article20200308The properties for 2(<em>5H</em>)-furanone and 2(<em>5Methyl</em>)- and 2(<em>5Phenyl</em>)-furanone derivatives have been explored by computational chemistry approach. The subatomic unit calculations have been done to optimize the models and to evaluate their corresponding properties, in which several achievements have been seen for the investigated models. The energy levels of molecular orbitals indicated the importance of structural modifications for obtaining better electronic properties. To this aim, total energy, energy levels of the highest occupied and the lowest unoccupied molecular orbitals, energy gap, ionization positional, electron affinity, hardness, softness and dipole moment have been evaluated in addition to the original molecular weight and <em>Log</em>P parameters. The results revealed better reactivity and antioxidativity for 2(<em>5Phenyl</em>)-furanone in comparison with two other models proposing it for various possible applications in biological systems. Moreover, hardness and softness properties were also seen more favorable for this model. As a conclusion, the importance of furanone could be very much increased regarding structural modification, which could be very well investigated by the computational chemistry approach.Sami Publishing CompanyAdvanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry2716-96342120200316Non-Covalent Interactions of N-(4-CarboxyPhenyl)Phthalimide with CNTs394510495610.33945/SAMI/AJCB.2020.1.7ENMehrnoush MolaeianDepartment of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Tehran Islamic Azad Medical Sciences University, Tehran, IranAsghar DavoodDepartment of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Tehran Islamic Azad Medical Sciences University, Tehran, IranMahmoud MirzaeiBiosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran0000-0001-9346-4111Journal Article20200310Non-covalent interactions of N-(4-carboxyphenyl)phthalimide (CPP) with carbon nanotubes (CNTs) have been investigated to see the effects of interactions on the properties of CPP, which is a medicinal compound. Two models of (3,3) armchair and (6,0) zigzag CNTs have been considered in this work. All structures have been optimized by density functional theory (DFT) calculations to evaluate the corresponding properties. Moreover, quadrupole coupling constants (<em>C</em><sub>Q</sub>) have been evaluated at the atomic scale for the optimized structures. The results yielded stabilized CPP@CNT hybrids by effects of hybridization on the properties of both of CPP and CNT counterparts. The <em>C</em><sub>Q</sub> parameters also indicate that the carbon atoms are very much important to detect the type of CNT whereas other atoms showed almost the same effects at the same situations. As a result, the CPP could be very well hybridized with the CNT through non-covalent interacting system.