X-ray diffraction and theoretical study of molecular and crystal structure of new crystalline aryl- and alkyl-substituted N-(adamantan-1-yl)amides: Similarities and differences

Publication date: 5 August 2022Source: Journal of Molecular Structure, Volume 1261Author(s): Ekaterina S. Mescheryakova, Kamil Sh. Bikmukhametov, Alfiya R. Bayguzina, Alsu R. Lutfullina, Arthur R. Tulyabaev, Leonard M. Khalilov

Electronic, spectroscopic, molecular docking and molecular dynamics studies of neutral and zwitterionic forms of 3, 4-dihydroxy-<span class=”small-caps”>l</span>-phenylalanine: A novel lung cancer drug

Publication date: 15 July 2022Source: Journal of Molecular Structure, Volume 1260Author(s): Stève-Jonathan Koyambo-Konzapa, R. Premkumar, Ramlina Vamhindi Berthelot Saïd Duvalier, Mbesse Kongbonga Gilbert Yvon, Mama Nsangou, A. Milton Franklin Benial

Binary quantitative activity-activity relationship (QAAR) studies to explore selective HDAC8 inhibitors: In light of mathematical models, DFT-based calculation and molecular dynamic simulation studies

Publication date: 15 July 2022Source: Journal of Molecular Structure, Volume 1260Author(s): Sk. Abdul Amin, Janish Kumar, Samima Khatun, Sanjib Das, Insaf Ahmed Qureshi, Tarun Jha, Shovanlal Gayen