Virtual Screening of compounds to 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) from Plasmodium falciparum

Chaudhary, Kamal Kumar; Prasad, C. V. S. Siva

doi:10.6026/97320630010358

Cited by 4 publications

(2 citation statements)

References 18 publications

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“…The hydrogen bonds forming amino acids of crystal structures with the peptides were shown in Figure 3 where hydrogen bonds highlighted in green colored dotted line. This analysis gave the information about amino acids and exact atoms of amino acids which play a role in H-bond formation [32].…”

Section: Docking Results and Adme/t Studiesmentioning

confidence: 99%

Computer Aided Drug Designing of Novel Inhibitors against Pfama-1

Dhandhukia¹

2018

MADD

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The invasion of Plasmodium in RBC is the most important pathogenic step. Further proliferation is stopped if any drug or antibody can inhibit at this stage. Among two major invasive surface proteins PfRH5 and AMA-1, only multiple AMA-1 structures viz. 3ZWZ, 2Q8B, 2Z8V, 3SRJ are available at time of study which was selected to obtain information about the common ligand-bound interface residues. Three active sites were created and the amino acid properties provided information that some of these are polymorphic and some are hydrophobic and conserved. Docking was done using the ZINC library on the Web server. Interactions of H-bond of the crystal structure and docking results revealed that ASN223 and ILE225 amino acids were the common H-linkage formation in all structure. ILE225 is a polymorph that cannot be considered as an interaction, whereas ASN223 is a very important polar interacting residue. However, from the docking results, only the compounds interacting with ASN223 were analyzed. ZINC80342995 and ZINC95042198 have been selected as active compounds. Both have properties in the range of the ideal drug according to ADME/T properties. However, in vitro analysis will be needed to analyze the actual potential of these candidates to prevent invasion.

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Section: Docking Results and Adme/t Studiesmentioning

confidence: 99%

Computer Aided Drug Designing of Novel Inhibitors against Pfama-1

Dhandhukia¹

2018

MADD

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“…Thus, these molecules were more active than fosmidomycin, the reference in the field of DXR inhibition 67 ( Figure 3 ). Recently, structure-guided design 68 and virtual screening 69 were successfully applied in order to identify and evaluate new molecules with a potent inhibitory effect on P. falciparum .…”

Section: Modeling Ligand–protein Interactions In Drug Designmentioning

confidence: 99%

Molecular docking as a popular tool in drug design, an in silico travel

Ruyck¹,

Brysbaert²,

Blossey³

et al. 2016

AABC

230

121

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New molecular modeling approaches, driven by rapidly improving computational platforms, have allowed many success stories for the use of computer-assisted drug design in the discovery of new mechanism-or structure-based drugs. In this overview, we highlight three aspects of the use of molecular docking. First, we discuss the combination of molecular and quantum mechanics to investigate an unusual enzymatic mechanism of a flavoprotein. Second, we present recent advances in anti-infectious agents’ synthesis driven by structural insights. At the end, we focus on larger biological complexes made by protein–protein interactions and discuss their relevance in drug design. This review provides information on how these large systems, even in the presence of the solvent, can be investigated with the outlook of drug discovery.

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