Design, synthesis, in silico and antiproliferative evaluation of novel pyrazole derivatives as VEGFR‐2 inhibitors
Sign Up to like & getrecommendations! Published in 2018 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.201700234
Abstract: As the blockade of the VEGFR‐2 signaling pathway is a viable approach in cancer therapy, the present study focuses on a series of pyrazole based VEGFR‐2 inhibitors that were designed on the basis of the… read more here.
Keywords: design synthesis; evaluation novel; synthesis silico; vegfr inhibitors ... See more keywords
Design, synthesis, in silico ADMET, docking, and antiproliferative evaluations of [1,2,4]triazolo[4,3‐c]quinazolines as classical DNA intercalators
Sign Up to like & getrecommendations! Published in 2022 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202100412
Abstract: Eleven novel [1,2,4]triazolo[4,3‐c]quinazolines were designed, synthesized, and evaluated against HepG2 and HCT‐116 cells. The molecular design was performed to investigate the binding mode of the proposed compounds with the DNA active site. The data obtained… read more here.
Keywords: design synthesis; dna; silico admet; synthesis silico ... See more keywords
Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods
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DOI: 10.1002/cmdc.202200425
Abstract: Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular‐dynamics (MD)‐based methods.… read more here.
Keywords: synthesis; molecules synthesis; synthesis silico; sets molecules ... See more keywords
Diazabenzo[a]phenoxazone sulphonamides: synthesis, in-silico and in-vitro antimicrobial studies
Sign Up to like & getrecommendations! Published in 2018 at "Medicinal Chemistry Research"
DOI: 10.1007/s00044-018-2251-4
Abstract: The syntheses of new sulphonamide derivatives of 8,10-diazabenzo[a]phenoxazones are reported. The condensation of 4,5-diamino-6-hydroxy-2-mercaptopyrimidine and 2,3-dichloro-1,4-naphthoquinone in a basic medium gave the key functional intermediate, 11-amino-6-chloro-9-mercapto-8,10-diazabenzo[a]phenoxazin-5-one. The conversion of the later compound to its sulphonamide… read more here.
Keywords: phenoxazone sulphonamides; synthesis silico; compounds showed; sulphonamides synthesis ... See more keywords
Synthesis and In-silico Studies of 4-Phenyl thiazol-2-amine Derivatives as Putative Anti-Breast Cancer Agents.
Sign Up to like & getrecommendations! Published in 2023 at "Current computer-aided drug design"
DOI: 10.2174/1573409919666230321145543
Abstract: BACKGROUND Breast cancer (BC) is the second-leading cause of cancer-related fatalities in women after lung cancer worldwide. The development of BC is significantly influenced by estrogen receptors (ERs). The problem with current cancer treatments is… read more here.
Keywords: amine derivatives; breast cancer; cancer; synthesis silico ... See more keywords
Synthesis, In Silico Study, and Anti-Cancer Activity of Thiosemicarbazone Derivatives
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DOI: 10.3390/biomedicines9101375
Abstract: Thiosemicarbazones are known for their biological and pharmacological activities. In this study, we have synthesized and characterized 3-Methoxybenzaldehyde thiosemicarbazone (3-MBTSc) and 4-Nitrobenzaldehyde thiosemicarbazone (4-NBTSc) using IR, 1HNMR and 13C NMR. The compound’s in vitro anticancer… read more here.
Keywords: silico study; synthesis silico; drug; mbtsc ... See more keywords
Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease
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DOI: 10.3390/cimb44100311
Abstract: A novel series of bis-[1,3,4]thiadiazolimines, and bis-thiazolimines, with alkyl linker, were synthesized through general routes from cyclization of 1,1′-(hexane-1,6-diyl)bis(3-phenylthiourea) and hydrazonoyl halides or α-haloketones, respectively. Docking studies were applied to test the binding affinity of… read more here.
Keywords: bis; synthesis silico; bis thiadiazolimines; thiadiazolimines bis ... See more keywords
Synthesis, In Silico Study, Antibacterial and Antifungal Activities of N-phenylbenzamides
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DOI: 10.3390/ijms24032745
Abstract: Antibiotic and antifungal resistance problems have been prevalent in recent decades. One of the efforts to solve the problems is to develop new medicines with more potent antibacterial and antifungal activity. N-phenylbenzamides have the potential… read more here.
Keywords: silico study; antifungal activities; antibacterial antifungal; synthesis silico ... See more keywords
Design, Synthesis, and In Silico Multitarget Pharmacological Simulations of Acid Bioisosteres with a Validated In Vivo Antihyperglycemic Effect
Sign Up to like & getrecommendations! Published in 2021 at "Molecules"
DOI: 10.3390/molecules26040799
Abstract: Substituted phenylacetic (1–3), phenylpropanoic (4–6), and benzylidenethiazolidine-2,4-dione (7–9) derivatives were designed according to a multitarget unified pharmacophore pattern that has shown robust antidiabetic activity. This bioactivity is due to the simultaneous polypharmacological stimulation of receptors… read more here.
Keywords: design synthesis; multitarget pharmacological; synthesis silico; silico multitarget ... See more keywords