Novel architectures of boron Tatyana N. GribanovaRuslan M. MinyaevAlexander I. Boldyrev Review Article 08 September 2020 Pages: 2105 - 2128
Predictive QSAR models for the anti-cancer activity of topoisomerase IIα catalytic inhibitors against breast cancer cell line HCT15: GA-MLR and LS-SVM modeling Niloufar RahmaniZeinab Abbasi-RadmoghaddamMohammad Mohammadi-Khanaposhtanai Original Research 25 June 2020 Pages: 2129 - 2145
Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective Nivedita Acharjee Original Research 25 June 2020 Pages: 2147 - 2160
Regio- and stereochemistry in the aza-Diels–Alder reaction of an azoalkene with furan and 2,3-dihydrofuran: a molecular electron density theory study Mousa SoleymaniSaeedreza Emamian Original Research 25 June 2020 Pages: 2161 - 2170
Stability and electronic properties of binary systems involving hydrogen and halogen bonded [12]cyclacenes: a DFT study Hamid Reza MasoodiSotoodeh Bagheri Original Research 26 June 2020 Pages: 2171 - 2177
Generation and trapping of non-aromatic cycloimines via diazotization/dediazotization of N-amino cyclic amines: theoretical and experimental results Minita OjhaRaj K. Bansal Original Research 27 June 2020 Pages: 2179 - 2187
Identification of novel inhibitory candidates against two major Flavivirus pathogens via CADD protocols: in silico analysis of phytochemical binding, reactivity, and pharmacokinetics against NS5 from ZIKV and DENV Nouman RasoolArshia MajeedWaqar Hussain Original Research 01 July 2020 Pages: 2189 - 2204
A DFT investigation on aromatic nucleophilic substitution (SNAr) reaction between 4-fluoro-1-naphthaldehyde/4-fluoro-2-naphthaldehyde/1-fluoro-2-naphthaldehyde/1-fluoronaphthalene and methylthiolate ion in gas phase and in protic/aprotic solvents Harjinder Singh Original Research 04 July 2020 Pages: 2205 - 2213
Structural, electronic, and optical properties of some new dithienosilole derivatives Nguyen Van TrangTran Ngoc DungMinh Tho Nguyen Original Research 06 July 2020 Pages: 2215 - 2225
Theoretical investigation of the CS + OH → Products reaction on an interpolated potential energy surface: reaction dynamic and chemical kinetic insights Rahman Padash Original Research 06 July 2020 Pages: 2227 - 2236
Transition metal-doped graphene nanoflakes for CO and CO2 storage and sensing applications: a DFT study Niwat PromthongChanukorn TabtimsaiBanchob Wanno Original Research 06 July 2020 Pages: 2237 - 2247
Molecular docking, PKPD, and assessment of toxicity of few chalcone analogues as EGFR inhibitor in search of anticancer agents PurraBuchi ReddyM. B. Madhusudhana ReddyPramodkumar P. Gupta Original Research 08 July 2020 Pages: 2249 - 2255
QSAR modeling of toxicities of ionic liquids toward Staphylococcus aureus using SMILES and graph invariants Shahram LotfiShahin AhmadiParvin Zohrabi Original Research 09 July 2020 Pages: 2257 - 2270
First-principles calculations on the structures, magnetic, and electronic properties of the (Fe2N)m (m = 1–4) and (Fe3N)n (n = 1–3) clusters Zhi LiZhen Zhao Original Research 09 July 2020 Pages: 2271 - 2280
Solvent polarity effects on thermochemical and NMR parameters of spilanthol pharmacological agent: an experimental and DFT investigation Mayra PinheiroAntonio R. da CunhaRodrigo Gester Original Research 10 July 2020 Pages: 2281 - 2292
First-principle calculations on small iron clusters and iron nitride molecules encapsulated in the C32 cages Zhen ZhaoZhi Li Original Research 12 July 2020 Pages: 2293 - 2300
A DFT/TD-DFT study on the possible replacement of Ru(II) with Fe(II) in phthalocyanine-based dye-sensitized solar cells Kayode SanusiÜmit CeylanReama C. George Original Research 12 July 2020 Pages: 2301 - 2311
A physiological examination of the antioxidant ability of super tocopherol derivatives Lakhya Jyoti MazumderAnkur Kanti GuhaPankaz K. Sharma Original Research 12 July 2020 Pages: 2313 - 2319
Influence of decoration with Si and Ge atoms on the sensitivity of boron nitride nanocone towards temozolomide anticancer drugs Lixiao WeiJing LeiLiang Wu Original Research 14 July 2020 Pages: 2321 - 2331
How the ascorbic acid and hesperidin do improve the biological activities of the cinnamon: theoretical investigation Bachir Zouchoune Original Research 15 July 2020 Pages: 2333 - 2340
A theoretical study of the stability and electronic properties of GenRu (n = 2–10) clusters and their sensitivity toward SO2 adsorption Abdel-Ghani BoudjahemMouhssin BoulbazineMeryem Derdare Original Research 16 July 2020 Pages: 2341 - 2353
Surveying FDA-approved drugs as new potential inhibitors of N-cadherin protein: a virtual screening approach Sahar KhajehMahboobeh EslamiVahid Razban Original Research 21 July 2020 Pages: 2355 - 2369
New molecular insights into dual inhibitors of tankyrase as Wnt signaling antagonists: 3D-QSAR studies on 4H-1,2,4-triazole derivatives for the design of novel anticancer agents Chirag C. MehtaAnkitkumar PatelHardik G. Bhatt Original Research 23 July 2020 Pages: 2371 - 2389
Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy Shimaa A. AhmedDoaa A. AbdelrheemSayed A. Ahmed Original Research 23 July 2020 Pages: 2391 - 2412
Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study Rajamani AkilanSaravanan VinnarasiRamasamy Shankar Original Research 27 July 2020 Pages: 2413 - 2434
Quinolone and isoquinolone alkaloids: the structural-electronic effects and the antioxidant mechanisms Nguyen Tien DungDo Minh ThanhNinh The Son Original Research 05 August 2020 Pages: 2435 - 2450
Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study Geradius DeogratiasOhoud S. Al-QurashiAlexander Pogrebnoi Original Research 05 August 2020 Pages: 2451 - 2461
Modeling the protein-nucleic acid base interactions through hydrogen-bonded complexes of N-heterocyclic analogs of Indene with amino acid side-chain mimics Neha ChopraGeetanjali ChopraDamanjit Kaur Original Research 07 August 2020 Pages: 2463 - 2473
Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate T. PooventhiranUtsab BhattacharyyaRenjth Thomas Original Research 11 August 2020 Pages: 2475 - 2485
Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19 Rashi JainSomdutt Mujwar Original Research 11 August 2020 Pages: 2487 - 2499
QSAR modelling and structural aspects concerning synthetic heterocycles with larvicidal activity against Aedes aegypti João Pedro Agra GomesEduard David Simões MourãoEdilson Beserra de Alencar Filho Original Research 11 August 2020 Pages: 2501 - 2512
A DFT study of the conformational and electronic properties of echinatin, a retrochalcone, and its anion in the gas phase and aqueous solution Ankit MittalS. Premila DeviRita Kakkar Original Research 14 August 2020 Pages: 2513 - 2524
DFT and MD simulations and molecular docking of co-crystals of octafluoro-1,4-diiodobutane with phenazine and acridine Y. Sheena MaryY. Shyma MaryMaria Cristina Gamberini Original Research 17 August 2020 Pages: 2525 - 2531
Catalytic effect of water, ammonia, formic acid, or sulfuric acid on the HCN + H2O reaction in the aqueous solution Benni DuWeichao ZhangYingqiu Gu Original Research 17 August 2020 Pages: 2533 - 2542
Correction to: Investigation of the interaction of hypoxia-inducible factor 1-alpha inhibitor, IDF-11774, with heat shock protein, HSP70, using quantum chemistry calculations Najmeh KaramoozianMaryam DehestaniReza Behjatmanesh-Ardakani Author Correction 04 July 2020 Pages: 2543 - 2543