EUROPEAN JOURNAL OF
PHARMACEUTICAL AND MEDICAL RESEARCH

An International Peer Reviewed Journal for Pharmaceutical, Medical & Biological Sciences

An Official Publication of Society for Advance Healthcare Research (Reg. No. : 01/01/01/31674/16)

European Journal of Pharmaceutical and Medical Research (EJPMR) has indexed with various reputed international bodies like : Google Scholar , Indian Science Publications , InfoBase Index (In Process) , SOCOLAR, China , Research Bible, Fuchu, Tokyo. JAPAN , International Society for Research activity (ISRA) , Scientific Indexing Services (SIS) , Polish Scholarly Bibliography , Global Impact Factor (GIF) (Under Process) , Universal Impact Factor , International Scientific Indexing (ISI), UAE  , Index Copernicus , CAS (A Division of American Chemical Society) USA (Under Process) , Directory of Open Access Journal (DOAJ, Sweden, in process) , UDLedge Science Citation Index , CiteFactor , Directory Of Research Journal Indexing (DRJI) , Indian citation Index (ICI) , Journal Index (JI, Under Process) , Directory of abstract indexing for Journals (DAIJ) , Open Access Journals (Under Process) , Impact Factor Services For International Journals (IFSIJ) , Cosmos Impact Factor , Jour Informatics (Under Process) , Eurasian Scientific Journal Index (ESJI) , International Innovative Journal Impact Factor (IIJIF) , Science Library Index, Dubai, United Arab Emirates , Pubmed Database [NLM ID: 101669306] (Under Process) , IP Indexing (Under Process) , 

 ISSN 2394-3211

Impact Factor: 4.897

 ICV - 79.57

Abstract

INHIBITORS FOR SECA1 OF MYCOBACTERIUM TUBERCULOSIS H37RV

Zahra M. Al-Khafaji*, Marium B. Mahmood and Aaisha B. Mahmood

ABSTRACT

Background: Mycobacterium tuberculosis causes tuberculosis (TB), an infectious disease, needs an urgent intervention due to emergence of highly drug resistant strains. Aim: The study aimed to find out new inhibitors for strategic target (Translocase protein, SecA1, with pdb ID 1nkt), through building QSAR models using different descriptors of the available inhibitors of SecA protein. Materials and Methods: About 50 molecules that inhibit SecA in different microorganisms were collected from different sources, descriptors of these molecules were calculated and used to build QSAR regression models using Multiple Linear Regression (MLR). Results: Built model was satisfied most statistical requirements, used to estimate the IC50 of different molecules included in Zinc database, the virtual screening revealed about 104 molecules or ligands under strict restrictions. Docking studies showed that most obtained molecules docked strongly in the target protein (1nkt). The binding affinities ( -5.9 to -9.2 kcal/mol), using RMSD value of zero. Further filtration and testing resulted in five molecules which can be used and applied as inhibitor to this protein.

Keywords: Mycobacterium tuberculosis, SecA1 inhibitors, QSAR, Drug discovery.


[Full Text Article]

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Google Scholar Indian Science Publications InfoBase Index (In Process) SOCOLAR, China Research Bible, Fuchu, Tokyo. JAPAN International Society for Research activity (ISRA) Scientific Indexing Services (SIS) Polish Scholarly Bibliography Global Impact Factor (GIF) (Under Process) Universal Impact Factor International Scientific Indexing (ISI), UAE Index Copernicus CAS (A Division of American Chemical Society) USA (Under Process) Directory of Open Access Journal (DOAJ, Sweden, in process) UDLedge Science Citation Index CiteFactor Directory Of Research Journal Indexing (DRJI) Indian citation Index (ICI) Journal Index (JI, Under Process) Directory of abstract indexing for Journals (DAIJ) Open Access Journals (Under Process) Impact Factor Services For International Journals (IFSIJ) Cosmos Impact Factor Jour Informatics (Under Process) Eurasian Scientific Journal Index (ESJI) International Innovative Journal Impact Factor (IIJIF) Science Library Index, Dubai, United Arab Emirates Pubmed Database [NLM ID: 101669306] (Under Process) IP Indexing (Under Process)