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Isa Mustafa Alhaji,Mustapha Adam,Qazi Sahar,Raza Khalid,Allamin Ibrahim Alkali,Ibrahim Muhammad M.,Mohammed Mohammed M. 경희대학교 융합한의과학연구소 2022 Oriental Pharmacy and Experimental Medicine Vol.22 No.1
The Severe Acute Respiratory Syndrome 2 (SARS-CoV-2) is an infectious virus that causes mild to severe life-threatening upper respiratory tract infection. The virus emerged in Wuhan, China in 2019, and later spread across the globe. Its genome has been completely sequenced and based on the genomic information, the virus possessed 3C-Like Main Protease (3CLpro), an essential multifunctional enzyme that plays a vital role in the replication and transcription of the virus by cleaving polyprotein at eleven various sites to produce different non-structural proteins. This makes the protein an important target for drug design and discovery. Herein, we analyzed the interaction between the 3CLpro and potential inhibitory com- pounds identified from the extracts of Zingiber offinale and Anacardium occidentale using in silico docking and Molecular Dynamics (MD) Simulation. The crystal structure of SARS-CoV-2 main protease in complex with 02J (5-Methylisoxazole- 3-carboxylic acid) and PEJ (composite ligand) (PDB Code: 6LU7, 2.16 Å) retrieved from Protein Data Bank (PDB) and subject to structure optimization and energy minimization. A total of twenty-nine compounds were obtained from the extracts of Z. offinale and the leaves of A. occidentale. These compounds were screened for physicochemical (Lipinski rule of five, Veber rule, and Egan filter), Pan-Assay Interference Structure, and pharmacokinetic properties to determine the Pharmaceutical Active Ingredients. Of the 29 compounds, only nineteen (19) possessed drug-likeness properties with efficient oral bioavailability and less toxicity. These compounds subjected to molecular docking analysis to determine their binding energies with the 3CLpro. The result of the analysis indicated that the free binding energies of the compounds ranged between − 5.08 and − 10.24 kcal/mol, better than the binding energies of 02j (− 4.10 kcal/mol) and PJE (− 5.07 kcal/ mol). Six compounds (CID_99615 = − 10.24 kcal/mol, CID_3981360 = 9.75 kcal/mol, CID_9910474 = − 9.14 kcal/mol, CID_11697907 = − 9.10 kcal/mol, CID_10503282 = − 9.09 kcal/mol and CID_620012 = − 8.53 kcal/mol) with good bind- ing energies further selected and subjected to MD Simulation to determine the stability of the protein–ligand complex. The results of the analysis indicated that all the ligands form stable complexes with the protein, although, CID_9910474 and CID_10503282 had a better stability when compared to other selected phytochemicals (CID_99615, CID_3981360, CID_620012, and CID_11697907).
Alqadami, Ayoub Abdullah,Khan, Moonis Ali,Otero, Marta,Siddiqui, Masoom Raza,Jeon, Byong-Hun,Batoo, Khalid Mujasam Elsevier 2018 Journal of cleaner production Vol.178 No.-
<P><B>Abstract</B></P> <P>A new, simple, clean, and green procedure for the production of a magnetic nanocomposite (MBBC) from waste camel bone biochar was here described. MBBC particles were in the nano-size range (∼12 nm), having characteristics of both hydroxyapatite and magnetite. The produced nanocomposite was characterized by FT-IR, XRD, TG, SEM, TEM, BET, XRD, Zeta potential and XPS analyses. MBBC exhibited a paramagnetic behavior, having a saturation magnetization of 50.20 emu/g and a mesoporous structure with a BET surface area of 162 m<SUP>2</SUP>/g. The FT-IR spectrum of MBBC displayed doublet peaks at 573–601 cm<SUP>−1</SUP> (corresponding to Fe–O vibrations) and a peak at 1046 cm<SUP>−1</SUP> (associated with HPO<SUB>4</SUB>), which support the successful formation of MBBC. The maximum adsorption capacities of MBBC, as for the Langmuir isotherm model fittings, were 344.8, 322.6 and 294.1 mg/g for Pb(II), Cd(II) and Co(II), respectively. MBBC showed rapid heavy metals adsorption rates, accomplishing ∼75% adsorption within 5 min. After adsorption accomplishment, MBBC particles were magnetically separated from treated water and heavy metals from saturated MBBC were efficiently desorbed by elution with 0.01 M HCl. Under such elution, the MBBC stability against acid leaching of Fe was proved. Hence, it could be inferred that the production of MBBC from waste camel bones and its utilization for the removal of heavy metals from water is a novel approach within the cleaner production concept.</P> <P><B>Highlights</B></P> <P> <UL> <LI> A magnetic nanocomposite (MBBC) was produced from waste camel bone biochar. </LI> <LI> MBBC was ∼12 nm particle size, paramagnetic and mesoporous with 162 m<SUP>2</SUP>/g BET area. </LI> <LI> Pb(II), Cd(II) and Co(II) adsorption capacities on MBBC were 345, 323 and 294 mg/g. </LI> <LI> Metals recovery from saturated MBBC was maximum (85–90%) with 0.01 M HCl. </LI> <LI> Deniable leaching of Fe occurred from MBBC during desorption with 0.01 M HCl. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>