Volume 31, Issue 4

Search all Structural Chemistry articles

August 2020

32 articles in this issue

Molecular oxides of high-valent actinides
Attila Kovács
Review Article Open access 29 May 2020 Pages: 1247 - 1271
Part of 1 collection:

Special Issue: Evolving Structural Chemistry
Complexes between bicyclic boron derivatives and dihydrogen: the importance of strain
Ibon Alkorta
José Elguero
Josep M. Oliva-Enrich
Original Research 23 May 2020 Pages: 1273 - 1279
Quantitative structure-property relationship (QSPR) study to predict retention time of polycyclic aromatic hydrocarbons using the random forest and artificial neural network methods
Moona Emrarian
Mahmoud Reza Sohrabi
Fariba Tadayon
Original Research 29 January 2020 Pages: 1281 - 1288
Isatin derivatives as DNA minor groove-binding agents: a structural and theoretical study
Maritza Maldonado-Santiago
Ángel Santiago
Rodrigo Said Razo-Hernández
Original Research 31 January 2020 Pages: 1289 - 1307
Preparation and structural studies of manganese polychloride anions in three metal charge states [(II), (III), (IV)]—their stereochemistries
Yashiro Rojas
Marina Tadrosse
Roger A. Lalancette
Original Research 18 May 2020 Pages: 1309 - 1316
Synthesis, characterization, computational and biological studies of nitrothiazole incorporated heterocyclic azo dyes
Vinodkumar
J. Keshavayya
B. N. Ravi
Original Research 06 February 2020 Pages: 1317 - 1329
Theoretical study of the complexes of light-gated corannulene tweezers with fullerene
Jose M. Hermida-Ramón
Ana M. Graña
Original Research 08 February 2020 Pages: 1331 - 1337
The use of the Klopman index as a new descriptor for pharmacophore analysis on strong aromatase inhibitor flavonoids against estrogen-dependent breast cancer
Dilek Şeyma Kızılcan
Burçin Türkmenoğlu
Yahya Güzel
Original Research 11 February 2020 Pages: 1339 - 1351
Joint gas-phase electron diffraction and quantum chemical study of conformational landscape and molecular structure of sulfonamide drug sulfanilamide
Inna N. Kolesnikova
Anatolii N. Rykov
Igor F. Shishkov
Original Research 05 May 2020 Pages: 1353 - 1362
Computer-aided study of selective flavonoids against chikungunya virus replication using molecular docking and DFT-based approach
Waqar Hussain
Anam Amir
Nouman Rasool
Original Research 14 February 2020 Pages: 1363 - 1374
De-novo design and synthesis of conformationally restricted thiazolidine-2,4-dione analogues: highly selective PPAR-γ agonist in search of anti-diabetic agent
Santosh S. Chhajed
Pooja E. Shinde
Debjani Dasgupta
Original Research 17 February 2020 Pages: 1375 - 1385
Designing and looking for novel low-sensitivity and high-energy cage derivatives based on the skeleton of nonanitro nonaaza pentadecane framework
Raza Ullah Khan
Weihua Zhu
Original Research 17 February 2020 Pages: 1387 - 1402
Theoretical studies of the paracetamol and phenacetin adsorption on single-wall boron-nitride nanotubes: a DFT and MD investigation
Hojjat Ghasempour
Maryam Dehestani
Seyed Mohammad Ali Hosseini
Original Research 20 February 2020 Pages: 1403 - 1417
Investigation of the interaction of hypoxia-inducible factor 1-alpha inhibitor, IDF-11774, with heat shock protein, HSP70, using quantum chemistry calculations
Najmeh Karamoozian
Maryam Dehestani
Reza Behjatmanesh-Ardakani
Original Research 19 February 2020 Pages: 1419 - 1428
Construction of elementary reaction paths of pure and mixed Argon-Xenon clusters : a parallel tempering based study
Sankar Ghorai
Pulak Naskar
Pinaki Chaudhury
Original Research 19 February 2020 Pages: 1429 - 1439
The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity
Andrey A. Toropov
Alla P. Toropova
Jean Lou Dorne
Original Research 04 April 2020 Pages: 1441 - 1448
Overlooked types of layered molecular hydrates over the past decade
Alexander Banaru
Darya Banaru
Original Research 21 April 2020 Pages: 1449 - 1455
Structural studies of 3-tert-butyl-8-(methylchalcogenyl)pyrazolo[5,1-c][1,2,4]triazin-4(1H)-ones
Sergey M. Ivanov
Valerii F. Traven
Mikhail E. Minyaev
Original Research 08 May 2020 Pages: 1457 - 1470
Theoretical study on the effect of spacer groups on the nonlinear optical properties of polyvinyl carbazole molecular fragments
Wenmin Xiao
Jie Yu
Ruifa Jin
Original Research 21 February 2020 Pages: 1471 - 1479
Combination of radial distribution functions as structural descriptors with ligand-receptor interaction information in the QSAR study of some 4-anilinoquinazoline derivatives as potent EGFR inhibitors
Mozhgan Beglari
Nasser Goudarzi
Zeinab Mozafari
Original Research 27 February 2020 Pages: 1481 - 1491
DFT and TDDFT study of chemical reactivity and spectroscopic properties of M(TePh)₂ [TMEDA] M=Zn, Cd, and Hg complexes
Nour El Houda Bensiradj
Azeddine Dekhira
Ourida Ouamerali
Original Research 29 February 2020 Pages: 1493 - 1503
Structural insights into the origin of phosphoinositide 3-kinase inhibition
Safoura Hariri
Behnam Rasti
Fereshteh Shiri
Original Research 06 March 2020 Pages: 1505 - 1522
Synthesis, antibacterial evaluation and molecular docking studies of novel series of acridone- 1,2,3-triazole derivatives
Mohammed Aarjane
Siham Slassi
Amina Amine
Original Research 06 March 2020 Pages: 1523 - 1531
Synthesis and characterization of pyrrolo[1,2-a]quinoline derivatives for their larvicidal activity against Anopheles arabiensis
Vijayakumar Uppar
Sandeep Chandrashekharappa
Basavaraj Padmashali
Original Research 17 March 2020 Pages: 1533 - 1543
Harnessing aromaticity and intramolecular hydrogen bonding to tailor organosuperbases by using 2,4,6-cycloheptatriene-1-imine scaffold
Maryam Gilani
Hamid Saeidian
Zohreh Mirjafary
Original Research 23 March 2020 Pages: 1545 - 1551
Theoretical study on carbonaceous materials as high efficient carriers for crizotinib drug in liquid water by density functional theory approach
Mohammad Kia Kiani
Ashraf Sadat Ghasemi
Fatemeh Ravari
Original Research 23 March 2020 Pages: 1553 - 1561
Characterization and structural analysis of prophenoloxidase in mud crab Scylla serrata and discovering novel chemical inhibitors through virtual screening
Sivakamavalli Jeyachandran
Selvaraj Chandrabose
Ihn-Sil Kwak
Original Research 23 March 2020 Pages: 1563 - 1584
Drug design of new 5-HT₆ antagonists: a QSAR study of arylsulfonamide derivatives
Aldineia P. da Silva
Rafaela M. de Angelo
Albérico B. F. da Silva
Original Research 23 March 2020 Pages: 1585 - 1597
Theoretical study of the structural features and antioxidant potential of 4-thiazolidinones
Sonam
Varun Chahal
Rita Kakkar
Original Research 23 March 2020 Pages: 1599 - 1608
Intermolecular interactions of liquefied petroleum gas—alcohol mixtures with phyllosilicates
Amanda Prascsak
Santino Timpani
Dmitri Kosenkov
Original Research 30 March 2020 Pages: 1609 - 1619
Quantitative structure-activity relationship study for prediction of antifungal properties of phenolic compounds
Michael Appell
Yi-Shu Tu
Lijuan C. Wang
Original Research 15 May 2020 Pages: 1621 - 1630
Correction to: Hydrazine trapping ability of Si₁₂C₁₂ fullerene-like nanoclusters: a DFT study
Rezvan Rahimi
Mohammad Solimannejad
Author Correction 17 March 2020 Pages: 1631 - 1632

Volume 31, Issue 4

Molecular oxides of high-valent actinides

Complexes between bicyclic boron derivatives and dihydrogen: the importance of strain

Quantitative structure-property relationship (QSPR) study to predict retention time of polycyclic aromatic hydrocarbons using the random forest and artificial neural network methods

Isatin derivatives as DNA minor groove-binding agents: a structural and theoretical study

Preparation and structural studies of manganese polychloride anions in three metal charge states [(II), (III), (IV)]—their stereochemistries

Synthesis, characterization, computational and biological studies of nitrothiazole incorporated heterocyclic azo dyes

Theoretical study of the complexes of light-gated corannulene tweezers with fullerene

The use of the Klopman index as a new descriptor for pharmacophore analysis on strong aromatase inhibitor flavonoids against estrogen-dependent breast cancer

Joint gas-phase electron diffraction and quantum chemical study of conformational landscape and molecular structure of sulfonamide drug sulfanilamide

Computer-aided study of selective flavonoids against chikungunya virus replication using molecular docking and DFT-based approach

De-novo design and synthesis of conformationally restricted thiazolidine-2,4-dione analogues: highly selective PPAR-γ agonist in search of anti-diabetic agent

Designing and looking for novel low-sensitivity and high-energy cage derivatives based on the skeleton of nonanitro nonaaza pentadecane framework

Theoretical studies of the paracetamol and phenacetin adsorption on single-wall boron-nitride nanotubes: a DFT and MD investigation

Investigation of the interaction of hypoxia-inducible factor 1-alpha inhibitor, IDF-11774, with heat shock protein, HSP70, using quantum chemistry calculations

Construction of elementary reaction paths of pure and mixed Argon-Xenon clusters : a parallel tempering based study

The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity

Overlooked types of layered molecular hydrates over the past decade

Structural studies of 3-tert-butyl-8-(methylchalcogenyl)pyrazolo[5,1-c][1,2,4]triazin-4(1H)-ones

Theoretical study on the effect of spacer groups on the nonlinear optical properties of polyvinyl carbazole molecular fragments

Combination of radial distribution functions as structural descriptors with ligand-receptor interaction information in the QSAR study of some 4-anilinoquinazoline derivatives as potent EGFR inhibitors

DFT and TDDFT study of chemical reactivity and spectroscopic properties of M(TePh)₂ [TMEDA] M=Zn, Cd, and Hg complexes

Structural insights into the origin of phosphoinositide 3-kinase inhibition

Synthesis, antibacterial evaluation and molecular docking studies of novel series of acridone- 1,2,3-triazole derivatives

Synthesis and characterization of pyrrolo[1,2-a]quinoline derivatives for their larvicidal activity against Anopheles arabiensis

Harnessing aromaticity and intramolecular hydrogen bonding to tailor organosuperbases by using 2,4,6-cycloheptatriene-1-imine scaffold

Theoretical study on carbonaceous materials as high efficient carriers for crizotinib drug in liquid water by density functional theory approach

Characterization and structural analysis of prophenoloxidase in mud crab Scylla serrata and discovering novel chemical inhibitors through virtual screening

Drug design of new 5-HT₆ antagonists: a QSAR study of arylsulfonamide derivatives

Theoretical study of the structural features and antioxidant potential of 4-thiazolidinones

Intermolecular interactions of liquefied petroleum gas—alcohol mixtures with phyllosilicates

Quantitative structure-activity relationship study for prediction of antifungal properties of phenolic compounds

Correction to: Hydrazine trapping ability of Si₁₂C₁₂ fullerene-like nanoclusters: a DFT study

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