In silico analysis of potential inhibitors of Ca2+ activated K+ channel blocker, Charybdotoxin-C from Leiurus quinquestriatus hebraeus through molecular docking and dynamics studies (Record no. 23759)
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| 000 -LEADER | |
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| fixed length control field | 02182 a2200217 4500 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | OSt |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20251209122033.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 251209b |||||||| |||| 00| 0 eng d |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | AIKTC-KRRC |
| Transcribing agency | AIKTC-KRRC |
| 100 ## - MAIN ENTRY--PERSONAL NAME | |
| Author | Kumar, R. Barani |
| 9 (RLIN) | 27720 |
| 245 ## - TITLE STATEMENT | |
| Title | In silico analysis of potential inhibitors of Ca2+ activated K+ channel blocker, Charybdotoxin-C from Leiurus quinquestriatus hebraeus through molecular docking and dynamics studies |
| 250 ## - EDITION STATEMENT | |
| Volume, Issue number | Vol.47(3), May-Jun |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. | |
| Place of publication, distribution, etc. | Mumbai |
| Name of publisher, distributor, etc. | Wolter Kluwer |
| Year | 2015 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Pagination | 280-284p. |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | Charybdotoxin-C (ChTx-C), from the scorpion Leiurus, quinquestriatus hebraeus blocks the calcium-activated potassium channels and causes hyper excitability of the nervous system. Detailed understanding the structure of ChTx-C, conformational stability, and intermolecular interactions are required to select the potential inhibitors of the toxin.<br/>Materials and Methods: <br/><br/>The structure of ChTx-C was modeled using Modeller 9v7. The amino acid residues lining the binding site were predicted and used for toxin-ligand docking studies, further, selected toxin-inhibitor complexes were studied using molecular dynamics (MD) simulations.<br/>Results: <br/><br/>The predicted structure has 91.7% of amino acids in the core and allowed regions of Ramachandran plot. A total of 133 analog compounds of existing drugs for scorpion bites were used for docking. As a result of docking, a list of compounds was shown good inhibiting properties with target protein. By analyzing the interactions, Ser 15, Lys 32 had significant interactions with selected ligand molecules and Val5, which may have hydrophobic interaction with the cyclic group of the ligand. MD simulation studies revealed that the conformation and intermolecular interactions of all selected toxin-inhibitor complexes were stable. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | PHARMACOLOGY |
| 9 (RLIN) | 4774 |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Co-Author | Shanmuga, Priya B. |
| 9 (RLIN) | 27721 |
| 773 0# - HOST ITEM ENTRY | |
| Place, publisher, and date of publication | Andheri - Mumbai Wolters Kluwer India Private Limited |
| Title | Indian Journal of Pharmacology |
| International Standard Serial Number | 0253-7613 |
| 856 ## - ELECTRONIC LOCATION AND ACCESS | |
| URL | https://journals.lww.com/iphr/fulltext/2015/47030/in_silico_analysis_of_potential_inhibitors_of_ca2_.8.aspx |
| Link text | Click here |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | Dewey Decimal Classification |
| Koha item type | Articles Abstract Database |
| Withdrawn status | Lost status | Source of classification or shelving scheme | Damaged status | Not for loan | Home library | Current library | Shelving location | Date acquired | Total Checkouts | Date last seen | Price effective from | Koha item type |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Dewey Decimal Classification | School of Pharmacy | School of Pharmacy | Archieval Section | 09/12/2025 | 09/12/2025 | 09/12/2025 | Articles Abstract Database |