首页> Journal of biomolecular structure & dynamics> X-ray and theoretical investigation of (Z)-3-(adamantan-1-yl)-1-(phenyl or 3-chlorophenyl)-S-(4-bromobenzyl)isothioureas: an exploration involving weak non-covalent interactions, chemotherapeutic activities and QM/MM binding energy.

X-ray and theoretical investigation of (Z)-3-(adamantan-1-yl)-1-(phenyl or 3-chlorophenyl)-S-(4-bromobenzyl)isothioureas: an exploration involving weak non-covalent interactions, chemotherapeutic activities and QM/MM binding energy.

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第一作者： Fatmah A M,Al-Omary

第一单位： Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.

作者： Fatmah A M,Al-Omary ^[1] ; Nikhila,Chowdary Gude ^[2] ; Lamees S,Al-Rasheed ^[1] ; Hamad N,Alkahtani ^[1] ; Hanan M,Hassan ^[3] ; Ebtehal S,Al-Abdullah ^[1] ; Ali A,El-Emam ^[4] ; M Judith,Percino ^[5] ; Subbiah,Thamotharan ^[2]

作者单位： Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia. ^[1] Biomolecular Crystallography Laboratory, Department of Bioinformatics, School of Chemical and Biotechnology, SASTRA Deemed University, Thanjavur, India. ^[2] Department of Pharmacology and Biochemistry, College of Pharmacy, Delta University for Science and Technology, Mansoura, Dakahliya, Egypt. ^[3] Department of Medicinal Chemistry, Faculty of Pharmacy, Mansoura University, Mansoura, Egypt. ^[4] Unidad de Polímeros y Electrónica Orgánica, Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, San Pedro Zacachimalpa, Puebla-C.P, Mexico. ^[5]

关键词 Adamantane PIXEL QM/MM QTAIM difference fingerprint plot isothiourea sphingosine kinase 1 inhibitor

医学主题词金刚烷(Adamantane);结晶学, X线(Crystallography, X-Ray);人类(Humans);分子构象(Molecular Conformation);X线(X-Rays)

DOI 10.1080/07391102.2020.1840443

PMID 33150854

发布时间 2022-05-06

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