To cite this article: Khattab Al-Khafaji, Dunya AL-Duhaidahawi & Tugba Taskin Tok (2020): Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2, Journal of Biomolecular Structure and Dynamics, ABSTRACT SARS-CoV-2 is a new generation of coronavirus, which was first determined in Wuhan, China, in December 2019. So far, however, there no effective treatment has been found to stop this new generation of coronavirus but discovering of the crystal structure of SARS-CoV-2 main protease (SARS-CoV-2 Mpro) may facilitate searching for new therapies for SARS-COV-2. The aim was to assess the effectiveness of available FDA approved drugs which can construct a covalent bond with Cys145 inside binding site SARS-CoV-2 main protease by using covalent docking screening. We conducted the covdock module MMGBSA module in the Schrodinger suite 2020-1, to examine the covalent bonding utilizing. Besides, we submitted the top three drugs to molecular dynamics simulations via Gromacs 2018.1. The covalent docking showed that saquinavir, ritonavir, remdesivir, delavirdine, cefuroxime axetil, oseltamivir and prevacid have the highest binding energies MMGBSA of -72.17, À72.02, À65.19, À57.65, À54.25, À51.8, and À51.14 kcal/mol, respectively. The 50 ns molecular dynamics simulation was conducted for saquinavir, ritonavir and remdesivir to evaluate the stability of these drugs inside the binding pocket of SARS-CoV-2 main protease. The current study provides a powerful in silico results, means for rapid screening of drugs as anti-protease medications and recommend that the above-mentioned drugs can be used in the treatment of SARS-CoV-2 in combined or sole therapy. ARTICLE HISTORY

Syntheses of coumarins, which are a structurally interesting antioxidant activity, was done in this article. The modification of 7-hydroxycoumarin by different reaction steps was done to yield target compounds. Molecular structures were characterized by different spectroscopical techniques (Fourier transformation infrared and nuclear magnetic resonance). Antioxidant activities were performed by using various in vitro spectrophometric assays against 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical and hydrogen peroxide (H 2 O 2 ). All compounds exhibited high efficiency as antioxidants compared to ascorbic acid. The highest efficiency scavenging activity was found for compound 3 (91.0˘5.0), followed by compounds 2 and 4 (88.0˘2.00; and 87.0˘3.00). Ascorbic acid C was used as a standard drug with a percentage inhibition of 91.00˘1.5. The mechanism of the synthesized compounds as antioxidants was also studied. Hartree-Fock-based quantum chemical studies have been carried out with the basis set to 3-21G, in order to obtain information about the three-dimensional (3D) geometries, electronic structure, molecular modeling, and electronic levels, namely HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), to understand the antioxidant activity for the synthesized compounds.

Introduction: Coumarin is a natural product compound known for its medicinal properties. Methods: The rational design of 4-hydroxycoumarin functionalized thiadiazoles (3 and 4) was synthesized with tailor-made antioxidant properties. The strategy involves intra-molecular cyclization of 2-(coumarin-4-yloxy) acetic acid under reflux conditions. Antioxidant activity of synthesized compounds were performed using various in vitro assays against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) radical and hydrogen peroxide (H 2 O 2 ) scavenging. Results: The results revealed that tested compounds 3 and 4 are much higher than well-known antioxidant compound naming ascorbic acid. They showed good scavenging capacity against DPPH and hydroxyl radicals. Ab initio HF (Hartree-Fock) with 3-21G basis set for the title compounds demonstrated the correlation of scavenging activities and theoretical parameters (such as, dipole-moment, ionization-potential, electron-affinity and highest occupied molecular orbital). Conclusion: In conclusion Coumarins were successfully synthesized and were evaluated as antioxidants by DPPH and hydrogen peroxide assays and they were indicated that they had good scavenging activities. The synthesized antioxidants were investigated theoretically and also some quantum chemical parameters were calculated.

Objective: Schiff's base complexes can be important substitutes for some antioxidant drugs because they have a carbon-nitrogen (N-C) double bond with the ability to push the electrons into the transition metal. Methods: A series of Schiff base metal complexes have been synthesized by the condensation of MCl 2 .nH 2 O (M = Co, Ni, Cu) with 1-(2hydroxybenzylideneamino) quinolin-2(1H)-one. Results: The Schiff base and it metal complexes have been characterized by various instrumental techniques like element chemical analysis, molar conductance, magnetic susceptibility measurements and spectral studies. The investigated complexes were subjected to antioxidant studies. The investigated complexes showed an excellent activities as antioxidant as compared to the parent Schiff base and standard compound. Conclusion: The data showed that transition metal complexes have significant improved antioxidant activity than Schiff base.

Background:: For thousands of years, natural food products have been a medicine for diseases that affect the human body, including diabetes mellitus. Lately, several investigations have studied the flavonoids derivatives of plant origins and their biological activity. Given our need to know more mechanisms for treating this disease, Methods:: we will do a thorough research review on treating diabetes mellitus based on flavonoids, its therapeutic potential, and biological action. Results:: Flavonoids reduces complications in addition to its vital role as effective supplements for preventing diabetes mellitus by regulating glucose metabolism, lipid profile, liver enzyme activity, a protein kinase inhibitor, PPAR, AMPK with NF-κB Conclusion:: Articles that we reviewed showed the positive role of flavonoids, which at a certain way reduce diabetes, but its side effects are still missing, this review focus on the different type of dietary flavonoids along with their mechanism in reducing blood glucose and enhance insulin sensitivity as well as some side effects