Journal ArticleDOI
Molecular docking and dynamics studies on novel benzene sulfonamide substituted pyrazole-pyrazoline analogues as potent inhibitors of Plasmodium falciparum Histo aspartic protease.
Reads0
Chats0
TLDR
In silico screening of benzene sulfonamide substituted pyrazole-pyrazoline series against Histo aspartic protease, trajectory analysis of complex reveals that the HAP–ligand complex is more stable than the free HAP.Abstract:
Malaria is the major health issue in African, Asian and Mediterranean regions of the world. Due to the emerging resistance by the parasites and mosquitoes for the current medications and insecticid...read more
Citations
More filters
Journal ArticleDOI
VDA-RWLRLS: An anti-SARS-CoV-2 drug prioritizing framework combining an unbalanced bi-random walk and Laplacian regularized least squares
Abbo Junker,Maximilian Berbig +1 more
TL;DR: Wang et al. as mentioned in this paper developed a Virus-Drug Association (VDA) identification framework combining unbalanced bi-Random Walk, Laplacian Regularized Least Squares, molecular docking, and molecular dynamics simulation to find clues for the treatment of COVID-19.
Journal ArticleDOI
Novel cyclohexanone compound as a potential ligand against SARS-CoV-2 main-protease.
TL;DR: A new commercially available cyclohexanone compound, ZINC07333416 with binding energy better than that of popularly devised anti-Covid-19 drugs like viral protease inhibitor Lopinavir, nucleoside analogue Remdesivir and the repurposed drug hydroxychloroquine when targeted to the active-site of SARS-CoV-2 Main protease (Mpro) through docking studies.
Journal ArticleDOI
Identification of bioactive natural compounds as efficient inhibitors against Mycobacterium tuberculosis protein-targets: A molecular docking and molecular dynamics simulation study
Sravan Kumar Miryala,Soumya Basu,Aniket Naha,Reetika Debroy,Sudha Ramaiah,Anand Anbarasu,Saravanan Natarajan +6 more
TL;DR: Glycyrrhizin, Laccaic acid and Swertiamarin could be developed as multi-target specific alternative drug candidates and could be subjected to experimental validations against MDR/XDR Mtb.
Journal ArticleDOI
In silico structure evaluation of BAG3 and elucidating its association with bacterial infections through protein–protein and host-pathogen interaction analysis
TL;DR: The role of BAG3 in bacterial infections is not explicitly reported as discussed by the authors, however, to the best of our knowledge, the structure was predicted through in-silico modelling and validated through computational tools and molecular dynamics simulation studies.
Journal ArticleDOI
Genome sequencing and molecular characterisation of XDR Acinetobacter baumannii reveal complexities in resistance: Novel combination of sulbactam-durlobactam holds promise for therapeutic intervention.
Aniket Naha,Saranya Vijayakumar,Binesh Lal,Baby Abirami Shankar,Suriya Chandran,Sudha Ramaiah,Balaji Veeraraghavan,Anand Anbarasu +7 more
TL;DR: In this paper, the efficacy of durlobactam (DUR) combination with carbapenemase genes was evaluated through in silico intermolecular interaction analysis.
References
More filters
Journal ArticleDOI
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
TL;DR: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
Journal ArticleDOI
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
TL;DR: A new implementation of the molecular simulation toolkit GROMACS is presented which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines.
Journal ArticleDOI
Open Babel: An open chemical toolbox
Noel M. O'Boyle,Michael Banck,Craig A. James,Chris Morley,Tim Vandermeersch,Geoffrey R. Hutchison +5 more
TL;DR: The implementation of Open Babel is detailed, key advances in the 2.3 release are described, and a variety of uses are outlined both in terms of software products and scientific research, including applications far beyond simple format interconversion.
Journal ArticleDOI
PRODRG: a tool for high-throughput crystallography of protein–ligand complexes
TL;DR: The small-molecule topology generator PRODRG is described, which takes input from existing coordinates or various two-dimensional formats and automatically generates coordinates and molecular topologies suitable for X-ray refinement of protein-ligand complexes.