These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
26. DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6'-Diamino-1,1',3,3'-tetramethyl-5,5'-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione]. El-Shamy NT; Alkaoud AM; Hussein RK; Ibrahim MA; Alhamzani AG; Abou-Krisha MM Molecules; 2022 Jan; 27(3):. PubMed ID: 35163880 [TBL] [Abstract][Full Text] [Related]
27. Integrated Structural, Functional, and ADMET Analysis of 2-Methoxy-4,6-diphenylnicotinonitrile: The Convergence of X-ray Diffraction, Molecular Docking, Dynamic Simulations, and Advanced Computational Insights. Bakheit AH; Alkahtani HM Molecules; 2023 Sep; 28(19):. PubMed ID: 37836701 [TBL] [Abstract][Full Text] [Related]
28. Synthesis, characterization, computational studies and in vitro antiparasitic activity of novel flavanoidal-1,2,4,5-tetrazinane-6'-thione. Qamar M; Shafiullah ; Sultanat ; Lal H; Gupta S; Rizvi A; Farhan M J Biomol Struct Dyn; 2023 Nov; 41(19):10244-10256. PubMed ID: 36482755 [TBL] [Abstract][Full Text] [Related]
29. Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks and computational studies of Schiff base derivative. Chandini KM; Nagesh Khadri MJ; Amoghavarsha N; Sridhar MA; Khanum SA Heliyon; 2022 Aug; 8(8):e10047. PubMed ID: 36061005 [TBL] [Abstract][Full Text] [Related]
30. Microwave assisted synthesis, experimental and theoretical characterization and antibacterial activity screening of novel azomethine compounds containing thiophene and aminophenol functionality. Ermiş E; Aydın A; Ünver H; Sezen S; Mutlu MB Spectrochim Acta A Mol Biomol Spectrosc; 2020 Dec; 243():118761. PubMed ID: 32854082 [TBL] [Abstract][Full Text] [Related]
31. DFT, hirshfeld and molecular docking studies of a hybrid compound - 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent. Ayisha Begam K; Kanagathara N; Marchewka MK; Lo AY Heliyon; 2022 Aug; 8(8):e10355. PubMed ID: 36061020 [TBL] [Abstract][Full Text] [Related]
32. Quantum Computational, Spectroscopic (FT-IR, FT-Raman, NMR, and UV-Vis) Hirshfeld Surface and Molecular Docking-Dynamics Studies on 5-Hydroxymethyluracil (Monomer and Trimer). Kumar M; Jaiswar G; Afzal M; Muddassir M; Alarifi A; Fatima A; Siddiqui N; Ayub R; Abduh NAY; Saeed WS; Javed S Molecules; 2023 Feb; 28(5):. PubMed ID: 36903362 [TBL] [Abstract][Full Text] [Related]
33. DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties. Maqsood N; Asif A; Ayub K; Iqbal J; Elnaggar AY; Mersal GAM; Ibrahim MM; El-Bahy SM RSC Adv; 2022 May; 12(25):16029-16045. PubMed ID: 35733683 [TBL] [Abstract][Full Text] [Related]
34. Ab-initio and density functional theory (DFT) computational study of the effect of fluorine on the electronic, optical, thermodynamic, hole and electron transport properties of the circumanthracene molecule. Tsague LF; Ejuh GW; Ngoupo AT; Assatse YT; Kamsi RAY; Abe MTO; Ndjaka JMB Heliyon; 2023 Sep; 9(9):e19647. PubMed ID: 37809998 [TBL] [Abstract][Full Text] [Related]
35. Azafluorene derivatives as inhibitors of SARS CoV-2 RdRp: Synthesis, physicochemical, quantum chemical, modeling and molecular docking analysis. Venkateshan M; Muthu M; Suresh J; Ranjith Kumar R J Mol Struct; 2020 Nov; 1220():128741. PubMed ID: 32834110 [TBL] [Abstract][Full Text] [Related]
37. Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method. Abraham CS; Prasana JC; Muthu S Spectrochim Acta A Mol Biomol Spectrosc; 2017 Jun; 181():153-163. PubMed ID: 28359904 [TBL] [Abstract][Full Text] [Related]
38. Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight. Al-Zahrani FA; Arshad MN; Asiri AM; Mahmood T; Gilani MA; El-Shishtawy RM Chem Cent J; 2016; 10():13. PubMed ID: 26981150 [TBL] [Abstract][Full Text] [Related]
39. Design, synthesis and spectroscopic and structural characterization of novel N-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology. Çakmak Ş; Aycan T; Öztürk F; Veyisoğlu A Acta Crystallogr C Struct Chem; 2022 Sep; 78(Pt 9):493-506. PubMed ID: 36063377 [TBL] [Abstract][Full Text] [Related]