Category: 2168-06-1

Biologically Active Ligands for Yersinia Outer Protein H (YopH): Feature Based Pharmacophore Screening, Docking and Molecular Dynamics Studies was written by Tamilvanan, Thangaraju;Hopper, Waheeta. And the article was included in Combinatorial Chemistry & High Throughput Screening in 2014.Category: chlorides-buliding-blocks This article mentions the following:

Yersinia pestis, a Gram neg. bacillus, spreads via lymphatic to lymph nodes and to all organs through the bloodstream, causing plague. Yersinia outer protein H (YopH) is one of the important effector proteins, which paralyzes lymphocytes and macrophages by dephosphorylating critical tyrosine kinases and signal transduction mols. The purpose of the study is to generate a three-dimensional (3D) pharmacophore model by using diverse sets of YopH inhibitors, which would be useful for designing of potential antitoxin. In this study, we have selected 60 biol. active inhibitors of YopH to perform Ligand based pharmacophore study to elucidate the important structural features responsible for biol. activity. Pharmacophore model demonstrated the importance of two acceptors, one hydrophobic and two aromatic features toward the biol. activity. Based on these features, different databases were screened to identify novel compounds and these ligands were subjected for docking, ADME properties and Binding energy prediction. Post docking validation was performed using mol. dynamics simulation for selected ligands to calculate the Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF). The ligands, ASN03270114, Mol_252138, Mol_31073 and ZINC04237078 may act as inhibitors against YopH of Y. pestis. In the experiment, the researchers used many compounds, for example, 3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1Category: chlorides-buliding-blocks).

3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1) belongs to organic chlorides. An organic chloride is an organic compound containing at least one covalently bonded atom of chlorine. Their wide structural variety and divergent chemical properties lead to a broad range of names and applications.While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available. Alkyl chlorides readily undergo attack by nucleophiles.Category: chlorides-buliding-blocks

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

A Virtual Active Compound Produced from the Negative Image of a Ligand-binding Pocket, and its Application to in-silico Drug Screening was written by Fukunishi, Yoshifumi;Kubota, Satoru;Kanai, Chisato;Nakamura, Haruki. And the article was included in Journal of Computer-Aided Molecular Design in 2006.Computed Properties of C21H15Cl3O2 This article mentions the following:

The authors developed a new structure-based in-silico screening method using a neg. image of a ligand-binding pocket and a multi-protein-compound interaction matrix. Based on the structure of the ligand pocket of the target protein, the authors designed a neg. image, which consists of virtual atoms whose radii are close to those of carbon atoms. The virtual atoms fit the pocket ideally and achieve an optimal Coulomb interaction. A protein-compound docking program calculates the protein-compound interaction matrix for many proteins and many compounds including the neg. image, which can be treated as a virtual compound With specific attention to a vector of docking scores for a single compound with many proteins, the authors selected a compound whose score vector was similar to that of the neg. image as a candidate hit compound This method was applied to representative target proteins and showed high database enrichment with a relatively quick procedure. In the experiment, the researchers used many compounds, for example, 3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1Computed Properties of C21H15Cl3O2).

3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1) belongs to organic chlorides. Organochlorines stimulate the central nervous system and cause convulsions, tremor, nausea, and mental confusion. Examples are dichlorodiphenyltrichloroethane (DDT), chlordane, lindane, endosulfan, and dieldrin. Aliphatic organochlorides are often alkylating agents as chlorine can act as a leaving group, which can result in cellular damage.Computed Properties of C21H15Cl3O2

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics