NDLI: Prediction of improved antimicrobial mastoparan derivatives by 3D-QSAR-CoMSIA/CoMFA and computational mutagenesis

Please wait, while we are loading the content...

One-dimensional coordination polymer of copper(I) thiocyanate with the Schiff base ligand N,N′-bis(3,4-dimethoxybenzylidene)butane-1,4-diamine: synthesis, crystal structure, spectroscopic and thermal properties

Active-alkali metal-promoted reductive cleavage of chlorinated phenols

Synthesis, characterization, and tuberculostatic activity of novel 2-(4-nitrobenzoyl)hydrazinecarbodithioic acid derivatives

A simple method for iodination of heterocyclic compounds using HIO4/NaCl/silica gel/H2SO4 in water

An efficient synthesis of β-aminoketone compounds through three-component Mannich reaction catalyzed by calcium chloride

Succinimide sulfonic acid (SuSA): an efficient and recyclable catalyst for the chemoselective N-Boc protection of amines

Synthesis of β-amino alcohols catalyzed by poly(vinyl chloride)-supported Schiff base metal complexes

ZSM-5-SO3H as a novel, efficient, and reusable catalyst for the chemoselective synthesis and deprotection of 1,1-diacetates under eco-friendly conditions

ZnO nanorods as an efficient catalyst for the synthesis of imidazo[1,2-a]azines and diazines

Synthesis and RP HPLC studies of biologically active semicarbazides and their cyclic analogues 1,2,4-triazol-3-ones

Optimized reaction conditions for the cross-metathesis of methyl oleate and oleylamine with ethyl acrylate

Effective asymmetric synthesis of the key chiral building blocks of 20(S)- and 20(R)-camptothecins

Synthesis of 2,2′-diamino-7-tert-butyl-9,9′-spirobifluorene starting from 4,4′-di-tert-butylbiphenyl

Synthesis of novel N-aryl-2,5-dihydro-2-iminofuran-3-carboxamides and their chemical transformations

Erratum to: The topology of π···H hydrogen bonds

Monatshefte für Chemie - Chemical Monthly : Volume 143, Issue 3, March 2012

Monatshefte für Chemie - Chemical Monthly : Volume 143, Issue 2, February 2012

Monatshefte für Chemie - Chemical Monthly : Volume 143, Issue 1, January 2012

Monatshefte für Chemie - Chemical Monthly : Volume 142

Monatshefte für Chemie - Chemical Monthly : Volume 141

Monatshefte für Chemie - Chemical Monthly : Volume 140

Monatshefte für Chemie - Chemical Monthly : Volume 139

Monatshefte für Chemie - Chemical Monthly : Volume 138

Monatshefte für Chemie - Chemical Monthly : Volume 137

Monatshefte für Chemie - Chemical Monthly : Volume 136

Monatshefte für Chemie - Chemical Monthly : Volume 135

Monatshefte für Chemie - Chemical Monthly : Volume 134

Monatshefte für Chemie - Chemical Monthly : Volume 133

Monatshefte für Chemie - Chemical Monthly : Volume 132

Monatshefte für Chemie - Chemical Monthly : Volume 131

Monatshefte für Chemie - Chemical Monthly : Volume 130

Monatshefte für Chemie - Chemical Monthly : Volume 129

Monatshefte für Chemie - Chemical Monthly : Volume 128

Prediction of improved antimicrobial mastoparan derivatives by 3D-QSAR-CoMSIA/CoMFA and computational mutagenesis

Content Provider	Springer Nature Link
Author	Avram, Speranta Mihailescu, Dan Borcan, Florin Milac, Adina Luminita
Copyright Year	2012
Abstract	Antimicrobial peptides are an important class of therapeutic agents used against a wide range of pathogens such as gram-negative and -positive bacteria, fungi, and viruses. The minimal inhibitory concentration at the level of the pathogen membrane is a major determinant of the pharmacokinetic behavior and, consequently, it can affect their antimicrobial activity. Here we generated quantitative structure-activity relationship models (3D-QSAR—comparative molecular field analysis/comparative molecular similarity indices analysis) using a database of 33 mastoparan analogs, antimicrobial peptides with known experimental activity, and further used these models to predict the minimal inhibitory concentration for 18 new mastoparan analogs, obtained by computational mutagenesis. We discuss two options for structural alignment of mastoparan analogs: superposition of Cα trace atoms or superposition of all backbone atoms. Significant values of the cross-validated correlation q 2 (higher than 0.60) and the fitted correlation r 2 (higher than 0.90) of our models indicate that they are reliable enough for activity prediction in the case of new derivatives. This allows us to identify compounds with possibly enhanced antimicrobial activity against Bacillus subtilis, which are suggested for further experimental studies.
Starting Page	535
Ending Page	543
Page Count	9
File Format	PDF
ISSN	00269247
Journal	Monatshefte für Chemie - Chemical Monthly
Volume Number	143
Issue Number	4
e-ISSN	14344475
Language	English
Publisher	Springer Vienna
Publisher Date	2012-01-28
Publisher Place	Vienna
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Mastoparan analogs Drug research Peptides QSAR Computational mutagenesis Physical Chemistry Organic Chemistry Theoretical and Computational Chemistry Analytical Chemistry Chemistry/Food Science Inorganic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

3D QSAR studies on peroxisome proliferator-activated receptor γ agonists using CoMFA and CoMSIA

Structure-Activity Relationship Studies Based on 3D-QSAR CoMFA/CoMSIA for Thieno-Pyrimidine Derivatives as Triple Negative Breast Cancer Inhibitors.

Probing the structural requirements for antitubercular activity of scalarane derivatives using 2D-QSAR and CoMFA approaches

3D-QSAR analysis of anti-cancer agents by CoMFA and CoMSIA

Use of 3D QSAR to investigate the mode of binding of pyrazinones to HIV-1 RT

CoMFA and CoMSIA 3D-QSAR analysis of diaryloxy-methano-phenanthrene derivatives as anti-tubercular agents

CoMFA/CoMSIA 3D-QSAR of pyrimidine inhibitors of Pneumocystis carinii dihydrofolate reductase

3D-QSAR study on VEGFR kinase inhibition of aminopyrazolopyridine urea derivatives by CoMFA and CoMSIA

3D-QSAR, CoMFA, and CoMSIA of new phenyloxazolidinones derivatives as potent HIV-1 protease inhibitors

Prediction of improved antimicrobial mastoparan derivatives by 3D-QSAR-CoMSIA/CoMFA and computational mutagenesis

Similar Documents

3D QSAR studies on peroxisome proliferator-activated receptor γ agonists using CoMFA and CoMSIA

Structure-Activity Relationship Studies Based on 3D-QSAR CoMFA/CoMSIA for Thieno-Pyrimidine Derivatives as Triple Negative Breast Cancer Inhibitors.

Probing the structural requirements for antitubercular activity of scalarane derivatives using 2D-QSAR and CoMFA approaches

3D-QSAR analysis of anti-cancer agents by CoMFA and CoMSIA

Use of 3D QSAR to investigate the mode of binding of pyrazinones to HIV-1 RT

CoMFA and CoMSIA 3D-QSAR analysis of diaryloxy-methano-phenanthrene derivatives as anti-tubercular agents

CoMFA/CoMSIA 3D-QSAR of pyrimidine inhibitors of Pneumocystis carinii dihydrofolate reductase

3D-QSAR study on VEGFR kinase inhibition of aminopyrazolopyridine urea derivatives by CoMFA and CoMSIA

3D-QSAR, CoMFA, and CoMSIA of new phenyloxazolidinones derivatives as potent HIV-1 protease inhibitors

Prediction of improved antimicrobial mastoparan derivatives by 3D-QSAR-CoMSIA/CoMFA and computational mutagenesis