@article { author = {Mirzaei, Mahmoud}, title = {Drug Discovery: A Non-Expiring Process}, journal = {Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry}, volume = {2}, number = {2}, pages = {46-47}, year = {2020}, publisher = {Sami Publishing Company}, issn = {2716-9634}, eissn = {2716-9634}, doi = {10.33945/SAMI/AJCB.2020.2.1}, abstract = {Drug is ”a substance used as a medication or in the preparation of medication” [Merriam-Webster Dictionary]. So many natural and synthetic chemical compounds have been examined to be qualified with this criterion for year; however, not all of the efforts have been successful for the purpose. From traditional medicine by prescribing natural resources for medications till today pharmaceutical industry based prescriptions, helping the patients to reorganize their injured life to normal life has been the major goal of drug discovery.}, keywords = {Drug,Design,discovery}, url = {https://www.ajchem-b.com/article_106531.html}, eprint = {https://www.ajchem-b.com/article_106531_97f88384a0a972683d6212a5baca34dc.pdf} } @article { author = {Ozkendir, O. Murat}, title = {Boron Activity in Metal Containing Materials}, journal = {Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry}, volume = {2}, number = {2}, pages = {48-54}, year = {2020}, publisher = {Sami Publishing Company}, issn = {2716-9634}, eissn = {2716-9634}, doi = {10.33945/SAMI/AJCB.2020.2.2}, abstract = {Boron is one of the most popular materials in recent technologies due to its potential to emerge desired technological results. Many attempts have been done to understand the boron activity in crystal media or on the electronic properties of the materials to understand the mechanisms as a result of interesting molecular interplays between neighboring atoms. In the most studies, boron atoms did not have the main role in the first steps of the scientific study where it took placed. However, mostly it has become the key element and the main role player that is reported as the interesting results of the research. In this study, the background activities of the boron atom are investigated regarding its roles as dopant or substitution element.}, keywords = {crystal structure,Electronic structure,Boron,Doping}, url = {https://www.ajchem-b.com/article_105423.html}, eprint = {https://www.ajchem-b.com/article_105423_51a698b2218cd0a4256835ee709be62b.pdf} } @article { author = {Harismah, Kun and Mirzaei, Mahmoud}, title = {Favipiravir: Structural Analysis and Activity against COVID-19}, journal = {Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry}, volume = {2}, number = {2}, pages = {55-60}, year = {2020}, publisher = {Sami Publishing Company}, issn = {2716-9634}, eissn = {2716-9634}, doi = {10.33945/SAMI/AJCB.2020.2.3}, abstract = {Within this work, we have performed an in silico research for structural analysis of Favipiravir and its activity against COVID-19. To this aim, tautomers formations of Favipiravir have been first examined and found that four tautomeric structures could be considered as ligands obtained by density functional theory (DFT) calculations. The related protease and polymerase macromolecules to COVID-19 have been assigned as targets to examine the activity of ligands by Molecular Docking simulations. The results indicated that each of four ligands could interact with each of targets with different properties. F3 is the most stable tautomer and F1 is most active ligand against macromolecules. It has been found that the activity of ligands are more favorable for protease than polymerase target, but the ligand…target interacting complexes are not so much strong regarding low values of binding energies. Qualitative representations of ligand…target interactions also indicated different environments of interaction for complex formations. It is noted that further investigations are still required to examine the dominant activity of Favipiravir against COVID-19.}, keywords = {COVID-19,Protease,Polymerase,Favipiravir,In Silico}, url = {https://www.ajchem-b.com/article_105680.html}, eprint = {https://www.ajchem-b.com/article_105680_3cea98b2ef13537aa7d4c4ef0cd23724.pdf} } @article { author = {Sadiq, Zubi and Yaqub, Ghazala and Hamid, Almas and Sadia, Haleema and Irshad, Umadia}, title = {A Novel Variation in Fischer Indole Reaction for Viable and Rapid Synthesis of 1,2,3,4-Tetrahydro-6,8-Dinitro-9H-Carbazole}, journal = {Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry}, volume = {2}, number = {2}, pages = {61-63}, year = {2020}, publisher = {Sami Publishing Company}, issn = {2716-9634}, eissn = {2716-9634}, doi = {10.33945/SAMI/AJCB.2020.2.4}, abstract = {A very stimulating variation in Fischer indole reaction by adopting solvent and catalyst free conditions is reported in this work. A concise synthesis of dinitro tetrahydrocarbazole derivative 3 was introduced without using any accelerating agent at ambient temperature with fairly good yield. This procedure has been actually reported for the first time within this work. Additionally, the validity of product was fully corroborated by the obtained characterizing results from the employed spectroscopic techniques such as ultra violet (UV), Fourier transform infrared (FT-IR) and proton and carbon nuclear magnetic resonance (1H and 13C NMR), Mass spectrometer (MS) and carbon, hydrogen and nitrogen (CHN) analyzer. And finally, it could be mentioned that the investigated reaction could be equally run without use of any catalyst as a favorable approach to adopt Green Chemistry.}, keywords = {Tetrahydrocarbazole,Solvent free synthesis,Fischer indole reaction}, url = {https://www.ajchem-b.com/article_105901.html}, eprint = {https://www.ajchem-b.com/article_105901_d6e5b879d6e6ad41f0dea784ce642a54.pdf} } @article { author = {Nabati, Mehdi and Pournamdari, Elham and Bodaghi-Namileh, Vida and Dashti-Rahmatabadi, Yahya and Sarshar, Saman}, title = {Substitution of Carbonyl Group of Ellagic Acid with Silanediol Group for Better Inhibition of VEGFR-2 Kinase Enzyme}, journal = {Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry}, volume = {2}, number = {2}, pages = {64-72}, year = {2020}, publisher = {Sami Publishing Company}, issn = {2716-9634}, eissn = {2716-9634}, doi = {10.33945/SAMI/AJCB.2020.2.5}, abstract = {Evaluating structural and medicinal properties of novel silicon containing molecules of Ellagic acid (EADC) is the main purpose of this work. Density functional theory (DFT) methods as implemented in the Gaussian 03 program and molecular modeling methods using the Molegro Virtual Docker (MVD) program and SwissADME web server have been employed to achieve the purpose. Here, the molecular structures of original EADC and modified EACS and EADS were optimized at the B3LYP/6-311++G(d,p) level of theory. The reactivity and stability properties of the investigated molecules were evaluated via global reactivity indices using frontier molecular orbitals (FMOs) energies; showing the stability order of the molecules as EADS > EACS > EADC. On the other hand, obtained data from performed molecular docking analyses indicated that the steric interactions play dominant role of molecular binding to VEGFR-2 Kinase enzyme. Furthermore, EACS has been viewed as the strongest interacting molecule with other biomacromolecules. And finally, the evaluated ADME properties indicated that the oral bioavailability for the investigated compounds is low.}, keywords = {ellagic acid,In Silico,Molecular docking,Molecular Simulation,VEGFR-2 Kinase enzyme}, url = {https://www.ajchem-b.com/article_106440.html}, eprint = {https://www.ajchem-b.com/article_106440_3f845bdb449ef4ef26a445ac1f9eef59.pdf} } @article { author = {Armaković, Sanja and Armaković, Stevan}, title = {Computational Studies of Stability, Reactivity and Degradation Properties of Ephedrine; a Stimulant and Precursor of Illicit Drugs}, journal = {Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry}, volume = {2}, number = {2}, pages = {73-80}, year = {2020}, publisher = {Sami Publishing Company}, issn = {2716-9634}, eissn = {2716-9634}, doi = {10.33945/SAMI/AJCB.2020.2.6}, abstract = {Some of the most important properties of ephedrine (EPH) molecule, related to its stability, reactivity and degradation have been computationally addressed in this work. The study has been performed based on the combination of classical and quantum-mechanical calculations to yield the lowest energy conformer. Furthermore, the most important intramolecular noncovalent interactions have been identified and their influence on the structural features have been analyzed. Energy and distribution of the frontier molecular orbitals have been analyzed in order to address the stability and charge transfer properties. The average local ionization energy descriptor has been used in order to identify the molecular sites that are sensitive towards the electrophilic attacks. Bond dissociation energies for hydrogen abstraction have been calculated in order to identify the sites of EPH sensitive towards the autoxidation mechanism. Interactions of EPH have been also investigated using the molecular dynamics simulations and calculations of radial distribution functions.}, keywords = {Ephedrine (EPH),Density functional theory,Molecular Dynamics,Intramolecular noncovalent interactions,Bond dissociation energy}, url = {https://www.ajchem-b.com/article_106535.html}, eprint = {https://www.ajchem-b.com/article_106535_6ed62cd6bb9edb96515be3b4af3f3cb8.pdf} } @article { author = {Usman, Abdullahi and Fitzsimmons-Thoss, Vera and Tawfike, Ahmed}, title = {Anti-Bacterial, Anti-Oxidant and Cytotoxic Activities of Nimbin Isolated from African Azadirachta Indica Seed Oil}, journal = {Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry}, volume = {2}, number = {2}, pages = {81-90}, year = {2020}, publisher = {Sami Publishing Company}, issn = {2716-9634}, eissn = {2716-9634}, doi = {10.33945/SAMI/AJCB.2020.2.7}, abstract = {Azadirachta indica (neem), belonging to Meliaceae family and native to Asia, has been used therapeutically in traditional Ayurveda, Unani, several local systems within Africa and Chinese medicine to treat different diseases for long times. The phytochemical screening of the seed oil of these plants grown in Nigeria resulted in the isolation of nimbin from the methanol soluble fraction of the hexane extract. The structure of this compound was established on the basis of nuclear magnetic resonance (NMR), Infrared (IR) and mass (MS) spectroscopy. The obtained 1H and 13C NMR data of the compound was compared with those reported already in the literature. Finally, the identity of the compound was further substantiated by employing the X-ray crystallography. The compound was also subjected to antioxidant, antibacterial and brine shrimp lethality bioassay for further analyses. The pure compound showed poor antioxidant activity and was only moderately active against Escherichia coli among all the organisms tested. Moreover, the compound shows no cytotoxicity.}, keywords = {Azadirachta indica,anti-bacterial,Anti-oxidant,Cytotoxic,Nimbin}, url = {https://www.ajchem-b.com/article_106597.html}, eprint = {https://www.ajchem-b.com/article_106597_61e87048402bbef895282e72f0d21b99.pdf} }