Initiating a new column: Foundation of structural science Istvan Hargittai EDITORIAL 13 May 2022 Pages: 1001 - 1001
Paradigms and paradoxes: complementarity in chemical structures—a tribute to Erwin Chargaff Istvan Hargittai BRIEF COMMUNICATION Open access 12 March 2022 Pages: 1003 - 1005
Synthesis of the nickel(II) complexes bearing tetradentate thiosemicarbazone through Michael addition of n-alcohols. Experimental, theoretical characterization and antioxidant properties Tuncay KarakurtBüşra KayaBahri Ülküseven Original Research 21 March 2022 Pages: 1007 - 1017
Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy Kamal TabtiSoukayna BaammiTahar Lakhlifi Original Research 21 March 2022 Pages: 1019 - 1039
Structural behavior of rhenium complexes in fluoride sensing: a spectroscopic and computational study Murugesan VelayudhamArumugam RamdassSeenivasan Rajagopal Original Research 21 March 2022 Pages: 1041 - 1053
Structure–antioxidant activity (oxygen radical absorbance capacity) relationships of phenolic compounds Shuhei SakuraiYuta KawakamiHiroaki Gotoh Original Research 21 March 2022 Pages: 1055 - 1062
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents Ossama DaouiNoureddine MazoirSamir Chtita Original Research 23 March 2022 Pages: 1063 - 1084
Reversible coloring/decoloring reactions of thermochromic leuco dyes controlled by a macrocyclic compound developer Sanguansak SriphalangAudchara SaenkhamDatchanee Pattavarakorn Original Research 23 March 2022 Pages: 1085 - 1095
Computational analysis of carbazole-based newly efficient D-π-A organic spacer dye derivatives for dye-sensitized solar cells Anbarasan Ponnusamy MunusamyArunkumar AmmasiMohd Shkir Original Research 23 March 2022 Pages: 1097 - 1107
QSAR study, molecular docking, and ADMET prediction of vinyl sulfone-containing Nrf2 activator derivatives for treating Parkinson disease Jian-Bo TongJie WangXing Zhang Original Research 29 March 2022 Pages: 1109 - 1131
Molecular docking study of biocompatible enzyme interactions for removal of indoxyl sulfate (IS), indole-3-acetic acid (IAA), and p-cresyl sulfate (PCS) protein bound uremic toxins Sana DaneshamouzShaghayegh SaadatiAmira Abdelrasoul Original Research 30 March 2022 Pages: 1133 - 1148
Computational investigation of thermal decomposition mechanism of 5-nitro-5-R-1,3-dioxane compounds Pablo RuizSilvia QuijanoJairo Quijano Original Research 30 March 2022 Pages: 1149 - 1155
In silico discovery of potential azole-containing mPGES-1 inhibitors by virtual screening, pharmacophore modeling and molecular dynamics simulations Lalehan Ozalpİlkay KüçükgüzelAyşe Ogan Original Research 30 March 2022 Pages: 1157 - 1175
Acid-based analogs of certain water tetramers: an examination of some crystal structures in the literature Hiroko AjikiIvan BernalLou Massa Original Research 31 March 2022 Pages: 1177 - 1188
Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives Ayşe Hümeyra Taşkın KafaGamze TüzünHilmi Ataseven Original Research 04 April 2022 Pages: 1189 - 1197
In silico analysis of the molecular interaction and bioavailability properties between some alkaloids and human serum albumin Morteza SadeghiMehran MiroliaeiMohammad Moradi Original Research 04 April 2022 Pages: 1199 - 1212
Density functional theory investigation on aqueous degradation mechanism of norfloxacin initiated by hydroxyl radical Xiaolan ZengYu MengFang Guo Original Research 08 April 2022 Pages: 1213 - 1222
Structural insight into PRMT5 inhibitors through amalgamating pharmacophore-based virtual screening, ADME toxicity, and binding energy studies to identify new inhibitors by molecular docking Revanth BathulaGoverdhan LankaSarita Rajender Potlapally Original Research 11 April 2022 Pages: 1223 - 1239
Investigation of structural, electronic, and antioxidant properties of calycopetrin and xanthomicrol as two polymethoxylated flavones using DFT calculations Arjang JalezadehZohreh MirjafaryHamid Saeidian Original Research 11 April 2022 Pages: 1241 - 1250
Revised structure of 2,13-dinitro-5,10,15,20-tetraphenylporphyrin. Inside high-resolution NMR Agnieszka MikusStanisław Ostrowski Original Research 10 May 2022 Pages: 1251 - 1255
Calcium coordination compounds of anionic forms of hydrogen dipicolinate and quinolinate: synthesis, characterization, crystal structures and DFT studies Adedibu C. TellaAdetola C. OladipoRichard I. Walton Original Research 12 April 2022 Pages: 1257 - 1269
Insights into solvation, chemical reactivity, structural, vibrational and anti-hypertensive properties of a thiazolopyrimidine derivative by DFT and MD simulations Jamelah S. Al-OtaibiRenyer Alves CostaY. Shyma Mary Original Research 12 April 2022 Pages: 1271 - 1283
Structural, vibrational and thermodynamic properties of the isomers of the dimer molecules Ba2X4 (X = F, Cl, Br, or I) Fortunatus Jacob Original Research 12 April 2022 Pages: 1285 - 1294
Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative compounds Thirunavukkarasu ManickaveluBalaji GovindrajanAhmad Irfan Original Research 21 April 2022 Pages: 1295 - 1319
Unveiling the nature of interactions in the supramolecular complex of Cucurbit [7-8] uril with ascorbic acid, dopamine and uric acid for biosensing applications: a computational study Jalaja B. PandyaSatyam M. ShindePrafulla K. Jha Original Research 22 April 2022 Pages: 1321 - 1330
Anticancer effects of dendrocandin (DDCD) against AKT in HepG2 cells using molecular modeling, DFT, and in vitro study Yewei HuangJingyun YanJun Sheng Original Research 22 April 2022 Pages: 1331 - 1340
Theoretical studies on structure and dynamics of anatase TiO2 (101)/H2SO4/H2O interface in the early stage of titania sulfation Debi Nur AfifahLala Adetia MarlinaKarna Wijaya Original Research 22 April 2022 Pages: 1341 - 1354
Theoretical investigation and reconsideration of intramolecular proton-transfer-induced the twisted charge-transfer for the fluorescent sensor to detect the aluminum ion Xiumin LiuHengwei ZhangPeng Zhang Original Research 25 April 2022 Pages: 1355 - 1364
DFT studies on the physicochemical properties of a new potential drug carrier containing cellobiose units and its complex with paracetamol Marta AdamiakAnna Ignaczak Original Research 10 May 2022 Pages: 1365 - 1378
Herman F. Mark – Pioneer of polymer chemistry and initiator of the gas-phase electron diffraction technique of molecular structure determination Istvan Hargittai IN MEMORIAM 13 April 2022 Pages: 1379 - 1384
Sidney Altman (1939–2022)—molecular biologist, discoverer of catalytic properties of RNA Istvan Hargittai OBITUARY 16 May 2022 Pages: 1385 - 1387