Journal ArticleDOI
Synthesis, antibacterial, antioxidant, and molecular docking studies of 6-methylpyrimidin-4(3H)-one and oxo-1,2,4-triazolo[4,3-a]pyrimidine derivatives
Trond Jacobsen,El Sayed H. El Ashry,Laila F. Awad,Mohamed E. I. Badawy,Entsar I. Rabea,Nihal Ahmed Ibrahim,Mohamed Nabil Abd Al Moaty +6 more
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TLDR
A series of 6-methylpyrimidin-4(3H)-one and oxo-1,2,4-triazolo[4,3-a]pyrimidine derivatives (1-18) was designed to meet the urgent need for novel antibacterial and antioxidant agents.About:
This article is published in Journal of Molecular Structure.The article was published on 2022-02-05. It has received 8 citations till now. The article focuses on the topics: Chemistry & Lipinski's rule of five.read more
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Design, Synthesis, Antibacterial Evaluations and In Silico Studies of Novel Thiosemicarbazides and 1,3,4-Thiadiazoles
TL;DR: The mechanism of the antibacterial activity of the tested compounds is explained using the molecular docking to DNA gyrase and topoisomerase IV, following previous reports on the molecular basis of the activity of thiosemicarbazides.
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Synthesis, Characterization, DFT, QSAR, Antimicrobial, and Antitumor Studies of Some Novel Pyridopyrimidines
TL;DR: In this paper , a diversity of heterocyclic rings annulated pyridine ring was synthesized for detecting substances drug-like compounds using the Lipinski's rule of five (ROF) and DFT calculation.
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New Derivatives of 5-((1-Methyl-Pyrrol-2-yl) Methyl)-4-(Naphthalen-1-yl)-1,2,4-Triazoline-3-Thione and Its Coordination Compounds with Anticancer Activity
Agnieszka Czylkowska,Suneel Lanka,Małgorzata Szczesio,Kamila Czarnecka,Paweł Szymański,Monika Pitucha,Aneta Drabińska,B. C. Camargo,Jacek Szczytko +8 more
TL;DR: In this article , a new ligand 5-((1-methyl-pyrrol-2-yl) methyl)-4-(naphthalen-1-yl)-1,2,4-triazoline-3-thione (C15) and its metal complexes with formulae were synthesized.
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Design, synthesis, molecular dynamic simulation studies, and antibacterial evaluation of new spirocyclic aminopyrimidines
TL;DR: In this article , the newly synthesized spirocyclic pyrimidines were screened for their bactericidal activities against some bacterial pathogens such as Salmonella typhimurium and Proteus vulgaris in addition to the multi-drug resistant Pseudomonas aeruginosa and Staphylococcus aureus.
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
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SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
TL;DR: The new SwissADME web tool is presented that gives free access to a pool of fast yet robust predictive models for physicochemical properties, pharmacokinetics, drug-likeness and medicinal chemistry friendliness, among which in-house proficient methods such as the BOILED-Egg, iLOGP and Bioavailability Radar are presented.
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Molecular properties that influence the oral bioavailability of drug candidates.
Daniel F. Veber,Stephen R. Johnson,Hung-Yuan Cheng,Brian R. Smith,Keith W. Ward,Kenneth D. Kopple +5 more
TL;DR: Reduced molecular flexibility, as measured by the number of rotatable bonds, and low polar surface area or total hydrogen bond count are found to be important predictors of good oral bioavailability, independent of molecular weight.
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Lead- and drug-like compounds: the rule-of-five revolution.
TL;DR: This topic is explored in terms ofDrug-like physicochemical features, drug-like structural features, a comparison of drug- like and non-drug-like in drug discovery and a discussion of how drug-Like features relate to clinical success.
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Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of Drug transport properties
TL;DR: The method, termed topological PSA (TPSA), provides results which are practically identical with the 3D PSA, while the computation speed is 2-3 orders of magnitude faster and may be used for fast bioavailability screening of virtual libraries having millions of molecules.