Synthesis, molecular structure, FMO, spectroscopic, antimicrobial and in-silico investigation of (E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-aryl) prop-2-en-1-one derivative: Experimental and computational study
In the present investigation five (E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-aryl)prop-2-en-1-one derivatives were prepared by Claisen Schmidt condensation. They are characterized by FT-IR, 1H NMR, 13C NMR, and HRMS spectroscopic methods. Theoretical investigation of these synthesized compounds was carried out by density functional theory (DFT) at the B3LYP/6-31+G(d,p) level of theory. The specifications for optimized geometries, frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential and harmonic vibra-tional wavenumber were calculated and addressed. All compounds were evaluated for in vitro antibacterial activities against Escherichia coli (MTCC 443), Pseudomonas aeruginosa (MTCC 1688), Staphylococcus aureus (MTCC 96) and Streptococcus pyogenes (MTCC 442) strains, and in vitro antifungal activities against Candida albicans (MTCC 227), Aspergillus niger (MTCC 282) and Aspergillus clavatus (MTCC 1323) strains by using serial broth dilution method. Synthesized compounds show good antibacterial activity. In silico pharmacokinetics study is also carried out and study shows they have good ADME characteristics and might be used as antimi-crobial agent.
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Natl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, EgyptNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
Aboul-Enein, Mohamed N.
El-Azzouny, Aida A.
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Natl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, EgyptNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
El-Azzouny, Aida A.
Attia, Mohamed I.
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Natl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
King Saud Univ, Coll Pharm, Dept Pharmaceut Chem, Riyadh 11451, Saudi ArabiaNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
Attia, Mohamed I.
Maklad, Yousreya A.
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Natl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Pharmacol Grp, Giza 12622, EgyptNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
Maklad, Yousreya A.
Amin, Kamilia M.
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Cairo Univ, Fac Pharm, Dept Pharmaceut Chem, Cairo, EgyptNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
Amin, Kamilia M.
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Abdel-Rehim, Mohamed
El-Behairy, Mohammed F.
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h-index: 0
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Natl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, EgyptNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
机构:
King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah, Saudi Arabia
King Abdulaziz Univ, Ctr Excellence Adv Mat Res, Jeddah 80203, Saudi ArabiaKing Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah, Saudi Arabia
Asiri, Abdullah M.
Khan, Salman A.
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King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah, Saudi ArabiaKing Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah, Saudi Arabia
机构:Departamento de Tecnologia Farmaceutica, Faculdade de Farmácia, Universidade Federal Do Rio de Janeiro, Cidade Universitária, Rio de Janeiro, Ilha do Fundão, Caixa
BARREIRO, EJ
LIMA, MEF
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机构:Departamento de Tecnologia Farmaceutica, Faculdade de Farmácia, Universidade Federal Do Rio de Janeiro, Cidade Universitária, Rio de Janeiro, Ilha do Fundão, Caixa
机构:
China Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Chen, Yi-Fong
Lin, Yi-Chien
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China Med Univ, Grad Inst Pharmaceut Chem, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Lin, Yi-Chien
Huang, Po-Kai
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China Med Univ, Grad Inst Pharmaceut Chem, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Huang, Po-Kai
Chan, Hsu-Chin
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China Med Univ, Sch Med, Dept Biochem, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Chan, Hsu-Chin
Kuo, Sheng-Chu
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China Med Univ, Grad Inst Pharmaceut Chem, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Kuo, Sheng-Chu
Lee, Kuo-Hsiung
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机构:
Univ N Carolina, UNC Eshelman Sch Pharm, Nat Prod Res Labs, Chapel Hill, NC 27599 USA
China Med Univ Hosp, Chinese Med Res & Dev Ctr, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Lee, Kuo-Hsiung
Huang, Li-Jiau
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China Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
China Med Univ, Grad Inst Pharmaceut Chem, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
机构:
Natl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, EgyptNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
Aboul-Enein, Mohamed N.
El-Azzouny, Aida A.
论文数: 0引用数: 0
h-index: 0
机构:
Natl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, EgyptNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
El-Azzouny, Aida A.
Attia, Mohamed I.
论文数: 0引用数: 0
h-index: 0
机构:
Natl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
King Saud Univ, Coll Pharm, Dept Pharmaceut Chem, Riyadh 11451, Saudi ArabiaNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
Attia, Mohamed I.
Maklad, Yousreya A.
论文数: 0引用数: 0
h-index: 0
机构:
Natl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Pharmacol Grp, Giza 12622, EgyptNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
Maklad, Yousreya A.
Amin, Kamilia M.
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h-index: 0
机构:
Cairo Univ, Fac Pharm, Dept Pharmaceut Chem, Cairo, EgyptNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
Amin, Kamilia M.
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机构:
Abdel-Rehim, Mohamed
El-Behairy, Mohammed F.
论文数: 0引用数: 0
h-index: 0
机构:
Natl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, EgyptNatl Res Ctr, Pharmaceut & Drug Ind Res Div, Med & Pharmaceut Chem Dept, Med Chem Grp, Giza 12622, Egypt
机构:
King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah, Saudi Arabia
King Abdulaziz Univ, Ctr Excellence Adv Mat Res, Jeddah 80203, Saudi ArabiaKing Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah, Saudi Arabia
Asiri, Abdullah M.
Khan, Salman A.
论文数: 0引用数: 0
h-index: 0
机构:
King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah, Saudi ArabiaKing Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah, Saudi Arabia
机构:Departamento de Tecnologia Farmaceutica, Faculdade de Farmácia, Universidade Federal Do Rio de Janeiro, Cidade Universitária, Rio de Janeiro, Ilha do Fundão, Caixa
BARREIRO, EJ
LIMA, MEF
论文数: 0引用数: 0
h-index: 0
机构:Departamento de Tecnologia Farmaceutica, Faculdade de Farmácia, Universidade Federal Do Rio de Janeiro, Cidade Universitária, Rio de Janeiro, Ilha do Fundão, Caixa
机构:
China Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Chen, Yi-Fong
Lin, Yi-Chien
论文数: 0引用数: 0
h-index: 0
机构:
China Med Univ, Grad Inst Pharmaceut Chem, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Lin, Yi-Chien
Huang, Po-Kai
论文数: 0引用数: 0
h-index: 0
机构:
China Med Univ, Grad Inst Pharmaceut Chem, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Huang, Po-Kai
Chan, Hsu-Chin
论文数: 0引用数: 0
h-index: 0
机构:
China Med Univ, Sch Med, Dept Biochem, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Chan, Hsu-Chin
Kuo, Sheng-Chu
论文数: 0引用数: 0
h-index: 0
机构:
China Med Univ, Grad Inst Pharmaceut Chem, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Kuo, Sheng-Chu
Lee, Kuo-Hsiung
论文数: 0引用数: 0
h-index: 0
机构:
Univ N Carolina, UNC Eshelman Sch Pharm, Nat Prod Res Labs, Chapel Hill, NC 27599 USA
China Med Univ Hosp, Chinese Med Res & Dev Ctr, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
Lee, Kuo-Hsiung
Huang, Li-Jiau
论文数: 0引用数: 0
h-index: 0
机构:
China Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan
China Med Univ, Grad Inst Pharmaceut Chem, Taichung 40402, TaiwanChina Med Univ, PhD Program Canc Biol & Drug Discovery, Taichung 40402, Taiwan