Molecular modelling strategies in application to complement

1990 ◽  
Vol 18 (6) ◽  
pp. 1151-1154 ◽  
Author(s):  
STEPHEN J. PERKINS ◽  
KATHYRN F. SMITH ◽  
ADAM S. NEALIS
Keyword(s):  
Molecular Modelling ◽  
Modelling Strategies

Molecular Modelling für Anwender. 2

1999 ◽  
Vol 208 (Part_1_2) ◽  
pp. 281-283
Author(s):  
R. Vetter
Keyword(s):  
Molecular Modelling

Thiazole-Based Chalcone Derivatives as Potential Anti-inflammatory Agents: Biological Evaluation and Molecular Modelling

2020 ◽  
Vol 21 ◽  
Author(s):  
Michelyn Haroun ◽  
Christopher Tratrat ◽  
Evangelia Tsolaki ◽  
Anthi Petrou ◽  
Antonis Gavalas ◽  
...  
Keyword(s):  
Aromatic Aldehyde ◽  
Molecular Modelling ◽  
Biological Evaluation ◽  
Inflammatory Activity ◽  
Paw Edema ◽  
Chalcone Derivatives ◽  
Treat Ment ◽  
Anti Inflammatory

Background.: Inflammation is a multifactorial process reflecting response of the organismto various stimuli and is associated to a number of disorders such as arthritis, asthma and psoriasis, which require long-lasting or repeated treat-ment. Objective.: The aim of this paper is to evaluate the anti-inflammatory activity of previous synthesized thiazole-based chal-cone derivatives. Method.: Chalcones were synthesized via Cliazen-Schmidt condensation1-(4-methyl-2-alkylamino)thiazol-5-yl) ethanone with corresponding aromatic aldehyde. For the evaluation of possible anti-inflammatory activity carrageneen mouse paw edema was used. Results.: Eight out of thirteen tested chalcones showed anti-inflammatory activity in range of 51-55%. Prediction of toxicity revealed that these compounds are not toxic. Conclusion.: In general, it can be concluded that these compounds can be used for further modifications in order to develop more active and safe agents.

Virtual Screening, Molecular Modelling and Biochemical Studies to Exploit PF14_0660 as a Target to Identify Novel Anti-malarials

2019 ◽  
Vol 16 (4) ◽  
pp. 417-426
Author(s):  
Vimee Raturi ◽  
Kumar Abhishek ◽  
Subhashis Jana ◽  
Subhendu Sekhar Bag ◽  
Vishal Trivedi
Keyword(s):  
Virtual Screening ◽  
Phosphatase Activity ◽  
Molecular Modelling ◽  
Drug Target ◽  
Antimalarial Activity ◽  
Biochemical Study ◽  
Tyrosine Phosphatase ◽  
Host Protein ◽  
Dependent Manner ◽  
Multiple Sequence

Background: Malaria Parasite relies heavily on signal transduction pathways to control growth, the progression of the life cycle and sustaining stress for its survival. Unlike kinases, Plasmodium's phosphatome is one of the smallest and least explored for identifying drug target for clinical intervention. PF14_0660 is a putative protein present on the chromosome 14 of Plasmodium falciparum genome. Methods: Multiple sequence alignment of PF14_0660 with other known protein phosphatase indicate the presence of phosphatase motif with specific residues essential for metal binding, catalysis and providing structural stability. PF14_0660 is a mixed α/β type of protein with several β -sheet and α-helix arranged to form βαβαβα sub-structure. The surface properties of PF14_0660 is conserved with another phosphate of this family, but it profoundly diverges from the host protein tyrosine phosphatase. PF14_0660 was cloned, over-expressed and protein is exhibiting phosphatase activity in a dose-dependent manner. Docking of Heterocyclic compounds from chemical libraries into the PF14_0660 active site found nice fitting of several candidate molecules. Results: Compound PPinh6, PPinh 7 and PPinh 5 are exhibiting antimalarial activity with an IC50 of 1.4 ± 0.2µM, 3.8 ± 0.3 µM and 9.4 ± 0.6&#181M respectively. Compound PPinh 6 and PPinh 7 are inhibiting intracellular PF14_0660 phosphatase activity and killing parasite through the generation of reactive oxygen species. Conclusion: Hence, a combination of molecular modelling, virtual screening and biochemical study allowed us to explore the potentials of PF14_0660 as a drug target to design anti-malarials.

Modelling Agricultural Controls for Flooding and Soil Erosion

2018 ◽  
pp. 776-796
Author(s):  
Roger Moussa ◽  
Bruno Cheviron
Keyword(s):  
Spatial Distribution ◽  
Model Structure ◽  
Land Uses ◽  
Research Challenges ◽  
Water And Sediment ◽  
Flow Processes ◽  
Cultivation Practices ◽  
Modelling Strategies ◽  
The Impact ◽  
Significant Factors

Floods are the highest-impact natural disasters. In agricultural basins, anthropogenic features are significant factors in controlling flood and erosion. A hydrological-hydraulic-erosion diagnosis is necessary in order to choose the most relevant action zones and to make recommendations for alternative land uses and cultivation practices in order to control and reduce floods and erosion. This chapter first aims to provide an overview of the flow processes represented in the various possible choices of model structure and refinement. It then focuses on the impact of the spatial distribution and temporal variation of hydrological soil properties in farmed basins, representing their effects on the modelled water and sediment flows. Research challenges and leads are then tackled, trying to identify the conditions in which sufficient adequacy exists between site data and modelling strategies.

scholarly journals In vitro anticancer potentiality and molecular modelling study of novel amino acid derivatives based on N1,N3-bis-(1-hydrazinyl-1-oxopropan-2-yl) isophthalamide

2019 ◽  
Vol 34 (1) ◽  
pp. 1247-1258 ◽  
Author(s):  
Asmaa F. Kassem ◽  
Gaber O. Moustafa ◽  
Eman S. Nossier ◽  
Hemat S. Khalaf ◽  
Marwa M. Mounier ◽  
...  
Keyword(s):  
Amino Acid ◽  
Molecular Modelling ◽  
Amino Acid Derivatives ◽  
Modelling Study
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