Anticancer activity and docking study of flavone derivatives as peroxisome proliferator-activated receptorγ inhibitors Kajalben Bharatbhai PatelPremlata Kumari Original Research 04 April 2022 Pages: 1835 - 1851
Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs Himangshu MondalShanti Gopal PatraPratim Kumar Chattaraj Original Research 28 April 2022 Pages: 1853 - 1865
Quercetin-induced apoptosis in HepG2 cells and identification of quercetin derivatives as potent inhibitors for Caspase-3 through computational methods Balajee RamachandranChitra JeyarajpandianJeyaraman Jeyakanthan Original Research 07 May 2022 Pages: 1867 - 1893
Identification of potent, non-toxic, selective CDK2 inhibitor through the pharmacophore-based scaffold hopping, molecular dynamics simulation-assisted molecular docking study, Lee Richard contour map analysis, and ADMET properties Udit ChaubeHardik Bhatt Original Research 07 May 2022 Pages: 1895 - 1905
Quantum mechanical modeling unveils the effect of substitutions on the activation barriers of the Diels–Alder reactions of an antiviral compound 7H-benzo[a]phenalene Umatur RehmanAsim ManshaZulfiqar Ahmad Rehan Original Research 10 May 2022 Pages: 1907 - 1920
Effect of carboxylic acid and cyanoacrylic acid as anchoring groups on Coumarin 6 dye for dye-sensitized solar cells: DFT and TD-DFT study Mostafa Saad EbiedMahmoud DongolAmr Attia Abuelwafa Original Research Open access 16 May 2022 Pages: 1921 - 1933
Research of new acetylcholinesterase inhibitors based on QSAR and molecular docking studies of benzene-based carbamate derivatives Hassan NourOussama AbchirSamir Chtita Original Research 16 May 2022 Pages: 1935 - 1946
Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone Lida AsadiZohreh SaadatiMahboobeh Salehpour Original Research 16 May 2022 Pages: 1947 - 1955
Discovery of EGFR kinase’s T790M variant inhibitors through molecular dynamics simulations, PCA-based dimension reduction, and hierarchical clustering Rajneet Kaur BijralInderpal SinghVinod Sharma Original Research 18 May 2022 Pages: 1957 - 1964
Zwitterionization of common hemodialysis membranes: assessment of different immobilized structure impact on hydrophilicity and biocompatibility of poly aryl ether sulfone (PAES) and cellulose triacetate (CTA) hemodialysis membranes Arash MollahosseiniAmira Abdelrasoul Original Research 18 May 2022 Pages: 1965 - 1982
A theoretical study of the valence tautomerism of 1H-pyrazolium-4-olates (X = O) and related compounds (X = S, Se, NH): relative stabilities, protonation effects, and tautomerization barriers Ibon AlkortaJosé Elguero Original Research Open access 24 May 2022 Pages: 1983 - 1995
On the correspondence between physical quantities for 4fN ions and crystal point groups Dimitar Nikolaev PetrovBogdan Mihailov Angelov Original Research 28 May 2022 Pages: 1997 - 2002
A pragmatic pharmacophore informatics strategy to discover new potent inhibitors against pim-3 Sudhir Reddy PeddiRamalingam KundenapallyVijjulatha Manga Original Research 03 June 2022 Pages: 2003 - 2021
Quantum-chemical study of organic reaction mechanisms. XI.*1 Biologically active 4-substituted 1,2,4-triazoles from diformylhydrazine and aminophenols Elena ChirkinaLyudmila Larina Original Research 07 June 2022 Pages: 2023 - 2032
Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: a DFT study Shaima K. AbdulridhaMudar Ahmed AbdulsattarMohammed T. Hussein Original Research 10 June 2022 Pages: 2033 - 2041
Adsorption and decomposition mechanism of N2O molecule over MC23 (M = Ru, Mn, V, Pd, and Rh) nanoclusters: A comparative DFT investigation Meryem DerdareAbdel-Ghani BoudjahemMouhssin Boulbazine Original Research 10 June 2022 Pages: 2043 - 2062
Design and study of novel chromone and thiochromone derivatives as PfLDH inhibitors — computational approach Sanchita DeyBanoth Karan KumarSankaranarayanan Murugesan Original Research 13 June 2022 Pages: 2063 - 2082
Quantum chemical evaluation, QSAR analysis, molecular docking and dynamics investigation of s-triazine derivatives as potential anticancer agents Kirishnamaline GomathishankkarDaisy Magdaline Joseph YesudianRonaldo Anuf Alexander Original Research 15 June 2022 Pages: 2083 - 2113
Probability of reaction pathways of amine with epoxides in the reagent ratio of 1:1 and 1:2 Iryna O. BorysenkoSergiy I. OkovytyyJerzy Leszczynski Original Research 15 June 2022 Pages: 2115 - 2125
Synthesis, spectral characteristics, and molecular structure of 2-(2,4-dichlorophenyl)-6-(2-methoxybenzyl)-4-(trichloromethyl)-4H-1,3,5-oxadiazine Pavlo V. ZadorozhniiVadym V. KiselevOxana V. Okhtina Original Research 15 August 2022 Pages: 2127 - 2132
Experimental and theoretical characterization of chelidonic acid structure Natalina MakieievaTeobald KupkaMaria Książek Original Research Open access 19 August 2022 Pages: 2133 - 2145
Structural depolymerization of titanium(IV) fluoride: basis for the formation of titanium(IV) fluoride complexes Ruven L. DavidovichEvgeny A. GoreshnikZoran Mazej Review Article 05 July 2022 Pages: 2147 - 2154
Fragment-based design of SARS-CoV-2 Mpro inhibitors Divya M. TeliBansari PatelMahesh T. Chhabria Original Research 24 August 2022 Pages: 2155 - 2168
Phytovid19: a compilation of phytochemicals research in coronavirus Anasuya BhargavPratibha ChaurasiaSrinivasan Ramachandran Review Article 25 August 2022 Pages: 2169 - 2177
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2 Anshika GuptaShweta Singh ChauhanRamakrishnan Parthasarathi Original Research 03 September 2022 Pages: 2179 - 2193
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory SaloniDimple KumariTanmoy Chakraborty Original Research 08 September 2022 Pages: 2195 - 2204
In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole Cássia Pereira DelgadoJoão Batista Teixeira RochaPablo Andrei Nogara Original Research Open access 10 September 2022 Pages: 2205 - 2220
Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19 Bismark DankwaEmmanuel BroniMichael D. Wilson Original Research 14 September 2022 Pages: 2221 - 2241
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches Meet ParmarRitik ThumarDhaval Patel Original Research 20 September 2022 Pages: 2243 - 2260
Correction to: Revised structure of 2,13-dinitro-5,10,15,20-tetraphenylporphyrin. Inside high-resolution NMR Agnieszka MikusStanisław Ostrowski Correction 30 June 2022 Pages: 2261 - 2261
Correction to: Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2 Vidya NiranjanAnagha Shamsundar SetlurSinosh Skariyachan Correction 31 August 2022 Pages: 2263 - 2263
Robert F. Curl, Jr. (1933–2022) structural chemist, Nobel laureate co-discoverer of buckminsterfullerene Istvan Hargittai OBITUARY 26 August 2022 Pages: 2265 - 2266