ABSTRACT Drug discovery and the process of new drug design have been formulated much easier in the past two decades by introducing, proliferation of combined physical, biochemical process from computing capabilities and computational approaches. Since the breast cancer is one of the life-threatening problems globally, no effective prescription is still now invented or not available in the market or medical treatment. Although the few number of drugs is just touched on the market, the remedy has consisted of severe side effects and low efficiency. Regarding that fact, the D-glucofuranose and its derivatives have been designed by the quantum calculation, molecular docking, ADMET and SAR analysis. For molecular docking, the cancer protease (3hb5) and triple-negative breast cancer protease (4pv5) are selected for study whereas the binding affinity of cancer protease (3hb5) is found at ranging from -6.20 to -10.40 kcal/mol, and it is slightly lower than triple-negative breast cancer protease (4pv5). Next, the molecular dynamic has performed to make the validation of docking complex. In our forthcoming study, it has shown that the 03, 05, and 08 compounds could be considered the potential drug comparison with standard drug. These three drugs completed all the criteria, including high binding energy, non-toxic, non-carcinogenic, and highly soluble in biological system.

ABSTRACT In this research, the fourteen commonly used antiviral drugs were investigated through the computational tools against CoV-19 or SARS-2, as well as two small bioactive molecules from the cannabis plant, Tetrahydrocannabinol (THC) and Cannabinol (CBN). Thus, these were selelcted for molecular docking against main protein (5r7y) and spike protein (6xs6) of coronavirus. It was illustrated that the binding energies of Mpro for Pimodivir, Baloxavir Marboxil, Lopinavir, Baricitinib, Remdesivir, THC, Darunavir, Galidesivir, Nitazoxanide, CBN, Ritonavir, Penciclovir, Ribavirin, Favipiravir, Umifenovir, and Chloroquine were -8.6, -7.7, -7.6, -7.5, -7.3, -6.8, -6.6, -6.6, -6.6, -6.5, -6.5, -6.3, -6.2, -6.0, -5.7 and -5.4 kcal/mol, respectively, which could be supported for good binding molecules against micropathogens, where it was -9.8, -6.9, -6.9, -7.1, -7.1, -7.1, -7.5, -6.0, -6.2, -7.4, -5.8, -5.9, -5.7, -5.6 and -5.4 kcal/mol, respectively, for Spro. Among these, Pimodivir is a best-bonded molecule with Mpro and Spro in view of molecular docking score. Secondly, the ligand interaction was accounted for this protein against required corona virus protein consisting of weak H bonding, hydrophobic bond and Van dar Waal interaction. For justification of molecular docking, the molecular dynamics was calculated for top six scored drugs where the root mean square deviation (RMSD) and root mean square fluctuation (RMSF) were showed that the six drugs for both main protein and spike protein. Additionally, the chemical hardness and softness have calculated, and the lowest value of softness has found in sample 06 and 13 around 0.24. The HOMO-LUMO gap has calculated with a different value for all, but the lowest value has obtained for 01. Finally, the pharmacokinetics and Lipisinki rule were calculated, and all of these molecules had satisfied the Lipisinki rule. Finally, using the admetsar online data base, absorption, distribution, metabolism, excretion and toxicity have calculated.

ABSTRACT For employing computational tools for drug discovery in the area of medicinal chemistry by carbohydrates, methyl α-D-glucopyranoside and its ten acylated derivatives have picked up. At first, the HOMO, LUMO, and its energy gap have been obtained by the DFT method, as well as the chemical reactivity and global descriptors, such as global softness, electron affinity, ionization potential, electronegativity, global hardness, global electrophilicity index, and chemical potential have calculated from HOMO and LUMO data. From this data, it is illustrated that the HOMO-LUMO energy gap is -9.756 to -7.756 kcal/mol while the compound 12 shows the highest energy gap and compound 10 is opposite, and the softness has recorded the range from 0.208 to 0.255, showing a small difference, while the lower softness is picked up for 12 , but 09 is reverse. The key and vital part of this study are noted as molecular docking against four pathogens proteins, such as Bacillus cereus, E Coli, Lanosterol 14alpha demethylase , SARS-02, and it is obtained the most expected and impactful result as an inhibitor. It is mentioned that the result of molecular docking score is -9.6 for compounds 09 and 11 against Bacillus cereus which is the highest score. But it is slightly different for E Coli -9.5 and -9.3 of compounds 10 and 07 . On the other hand, it is precious and lavish work against COVID-19 protein whereas all of the tested compounds can show good and standard inhibitor with value more than -6.0, and the -9.1, 9.0, and 8.5 for compounds 09 , 07 , and 08 , respectively. It may be revealed that methyl α-D-glucopyranoside and its ten acylated derivatives are also found as a good inhibitor against SARS-02 protein than bacteria and fungi. Moreover, all of these are non–carcinogenic and low toxic in the case of both aquatic and non-aquatic species which says us for safe use in drug discovery.

Electronics band structures, the total density of state, the partial density of state and optical properties were investigated by DFT method for A2InAgCl6 (A= Cs, Na, K, and Rb). Moreover, the band gap of Na2InAgCl6, K2InAgCl6, Rb2InAgCl6 and Cs2InAgCl6 were calculated at 1.039 eV, 1.041 eV, 1.039 eV and 1.089 eV by GGA with PBE, 0.784 eV, 0.769 eV, 0.775 eV and 0.770 eV by LDA with CA-PZ and 1.310 eV, 1.152 eV, 1.180 eV and 1.169 eV by GGA with RPBE functionals. The density of states (DOS) and partial density of states (PDOS) were evaluated. Among of used functionals, GGA with RPBE functional has considered the appropriate and acceptable method for calculation of band gap where the 1.310 eV of band gap was reported for Cs2InAgCl6, which is close to experimental value at 1.370 eV. The crystal, Na2InAgCl6, has considered as the best perovskites cell among other four due to low band gap, and the main cause is revealed that it has attached the lightest Na atom to convey the low band gap as lower surface or atomic size atom.