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Jingbao Wang,Jingmao Zhao,Mohammad Tabish,Lijun Peng,Qi Cheng,Fan Shi 한국공업화학회 2023 Journal of Industrial and Engineering Chemistry Vol.120 No.-
The long-term corrosion inhibition for AA5052 aluminum alloy was achieved by the hybrid inhibitorcombined by rosemary extract (RSE) and zinc chloride (ZnCl2) which could offer more than 30 days ofprotection for AA5052 Al alloy in a 0.05 M NaCl solution. The highest efficiency of ZnCl2, RSE, and hybridinhibitor (ZR) reached 67.34 %, 88.41 % and 96.48 % at 2000 ppm, respectively. The excellent inhibitionperformance of the hybrid inhibitor was attributed to the synergism between RSE and ZnCl2. The electrochemicalmeasurements show that the long-term inhibition performance is due to the combination ofadsorption film and Zn oxide/hydroxide precipitated film
Muteeb Ghazala,Alshoaibi Adil,Aatif Mohammad,Rehman Md. Tabish,Qayyum M. Zuhaib 한국응용생명화학회 2020 Applied Biological Chemistry (Appl Biol Chem) Vol.63 No.6
The recent dissemination of SARS-CoV-2 from Wuhan city to all over the world has created a pandemic. COVID-19 has cost many human lives and created an enormous economic burden. Although many drugs/vaccines are in different stages of clinical trials, still none is clinically available. We have screened a marine seaweed database (1110 compounds) against 3CLpro of SARS-CoV-2 using computational approaches. High throughput virtual screening was performed on compounds, and 86 of them with docking score< −5.000 kcal mol−1 were subjected to standardprecision docking. Based on binding energies (<−6.000 kcal mol−1 ), 9 compounds were further shortlisted and subjected to extra-precision docking. Free energy calculation by Prime-MM/GBSA suggested RC002, GA004, and GA006 as the most potent inhibitors of 3CLpro. An analysis of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of RC002, GA004, and GA006 indicated that only RC002 (callophysin A, from red alga Callophycus oppositifolius) passed Lipinski’s, Veber’s, PAINS and Brenk’s flters and displayed drug-like and lead-like properties. Analysis of 3CLpro-callophysin A complex revealed the involvement of salt bridge, hydrogen bonds, and hydrophobic interactions. callophysin A interacted with the catalytic residues (His41 and Cys145) of 3CLpro; hence it may act as a mechanism-based competitive inhibitor. Docking energy and docking afnity of callophysin A towards 3CLpro was −8.776 kcal mol−1 and 2.73×106 M−1 , respectively. Molecular dynamics simulation confrmed the stability of the 3CLpro-callophysin A complex. The fndings of this study may serve as the basis for further validation by in vitro and in vivo studies.