New Antiparasitic Flexible Triaryl Diamidines, their Prodrugs and Aza Analogues: Synthesis, in Vitro and in Vivo Biological Evaluation, and Molecular Modelling Studies

2021 ◽  
pp. 113625
Author(s):  
Reem K. Arafa ◽  
Mohamed A. Ismail ◽  
Tanja Wenzler ◽  
Reto Brun ◽  
Ananya Paul ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
Biological Evaluation ◽  
Molecular Modelling Studies ◽  
Modelling Studies

Design, synthesis, in silico molecular modelling studies and biological evaluation of novel indole-thiazolidinedione hybrid analogues as potential pancreatic lipase inhibitors

2021 ◽  
Author(s):  
Ginson George ◽  
Prashant S. Auti ◽  
Atish T. Paul
Keyword(s):  
Pancreatic Lipase ◽  
Molecular Modelling ◽  
In Silico ◽  
Biological Evaluation ◽  
Design Synthesis ◽  
Potential Inhibitor ◽  
Molecular Modelling Studies ◽  
Modelling Studies ◽  
Pancreatic Lipase Inhibitors

A series of thiazolidinedione-indole hybrids are designed and synthesized as a potential inhibitor for pancreatic lipase (PL).

Interactions of gallic acid, resveratrol, quercetin and aspirin at the platelet cyclooxygenase-1 level Functional and modelling studies

2009 ◽  
Vol 102 (08) ◽  
pp. 336-346 ◽  
Author(s):  
Marilena Crescente ◽  
Gisela Jessen ◽  
Stefania Momi ◽  
Hans-Dieter Höltje ◽  
Paolo Gresele ◽  
...  
Keyword(s):  
Salicylic Acid ◽  
Platelet Aggregation ◽  
Gallic Acid ◽  
Molecular Modelling ◽  
In Silico Docking ◽  
Cyclooxygenase 1 ◽  
Modelling Studies ◽  
Cox 1

SummaryWhile resveratrol and quercetin possess antiplatelet activity, little is known on the effect of gallic acid on platelets.We studied the interactions of these three different polyphenols among themselves and with aspirin, at the level of platelet cyclooxygenase-1 (COX-1). Both functional (in vitro and in vivo) and molecular modelling approaches were used. All three polyphenols showed comparable antioxidant activity (arachidonic acid [AA]-induced intraplatelet ROS production); however, resveratrol and quercetin, but not gallic acid, inhibited AA-induced platelet aggregation. Gallic acid, similarly to salicylic acid, the major aspirin metabolite, prevented inhibition of AA-induced platelet function by aspirin but, at variance with salicylic acid, also prevented inhibition by the other two polyphenols. Molecular modelling studies, performed by in silico docking the polyphenols into the crystal structure of COX-1, suggested that all compounds form stable complexes into the COX-1 channel, with slightly different but functionally relevant interaction geometries. Experiments in mice showed that gallic acid administered before aspirin, resveratrol or quercetin fully prevented their inhibitory effect on serum TxB2. Finally, a mixture of resveratrol, quercetin and gallic acid, at relative concentrations similar to those contained in most red wines, did not inhibit platelet aggregation, but potentiated sub-inhibitory concentrations of aspirin. Gallic acid interactions with other polyphenols or aspirin at the level of platelet COX-1 might partly explain the complex,and possibly contrasting, effects of wine and other components of the Mediterranean diet on platelets and on the pharmacologic effect of lowdose aspirin.

Synthesis, biological evaluation and molecular modelling studies of novel ACD- and ABD-ring steroidomimetics as inhibitors of CYP17

2008 ◽  
Vol 18 (1) ◽  
pp. 267-273 ◽  
Author(s):  
Mariano A.E. Pinto-Bazurco Mendieta ◽  
Matthias Negri ◽  
Carsten Jagusch ◽  
Ulrike E. Hille ◽  
Ursula Müller-Vieira ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
Biological Evaluation ◽  
Molecular Modelling Studies ◽  
Modelling Studies

Design, synthesis, biological evaluation and molecular modelling studies of novel quinoline derivatives against Mycobacterium tuberculosis

2009 ◽  
Vol 17 (7) ◽  
pp. 2830-2841 ◽  
Author(s):  
Ram Shankar Upadhayaya ◽  
Jaya Kishore Vandavasi ◽  
Nageswara Rao Vasireddy ◽  
Vivek Sharma ◽  
Shailesh S. Dixit ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Molecular Modelling ◽  
Biological Evaluation ◽  
Quinoline Derivatives ◽  
Design Synthesis ◽  
Molecular Modelling Studies ◽  
Modelling Studies

Chalcones and bis-chalcones: As potential α-amylase inhibitors; synthesis, in vitro screening, and molecular modelling studies

2018 ◽  
Vol 79 ◽  
pp. 179-189 ◽  
Author(s):  
Adebayo Tajudeen Bale ◽  
Khalid Mohammed Khan ◽  
Uzma Salar ◽  
Sridevi Chigurupati ◽  
Tolulope Fasina ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
In Vitro Screening ◽  
Molecular Modelling Studies ◽  
Modelling Studies ◽  
Amylase Inhibitors

Synthesis, biological evaluation and molecular modelling studies of 4-anilinoquinazoline derivatives as protein kinase inhibitors

2014 ◽  
Vol 22 (6) ◽  
pp. 1909-1915 ◽  
Author(s):  
Digambar Kumar Waiker ◽  
Chandrabose Karthikeyan ◽  
Vasanthanathan Poongavanam ◽  
Jacob Kongsted ◽  
Olivier Lozach ◽  
...  
Keyword(s):  
Protein Kinase ◽  
Molecular Modelling ◽  
Kinase Inhibitors ◽  
Biological Evaluation ◽  
Protein Kinase Inhibitors ◽  
Molecular Modelling Studies ◽  
Modelling Studies

Synthesis, in vitro antiplatelet activity and molecular modelling studies of 10-substituted 2-(1-piperazinyl)pyrimido[1,2- a ]benzimidazol-4(10 H )-ones

2013 ◽  
Vol 62 ◽  
pp. 564-578 ◽  
Author(s):  
Mario Di Braccio ◽  
Giancarlo Grossi ◽  
Maria Grazia Signorello ◽  
Giuliana Leoncini ◽  
Elena Cichero ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
Antiplatelet Activity ◽  
Molecular Modelling Studies ◽  
Modelling Studies
Sign in / Sign up

Export Citation Format

Share Document