Heuristic molecular lipophilicity potential (HMLP): A 2D-QSAR study to LADH of molecular family pyrazole and derivatives

2005 ◽  
Vol 26 (5) ◽  
pp. 461-470 ◽  
Author(s):  
Qishi Du ◽  
P. G. Mezey ◽  
Kuo-Chen Chou
Keyword(s):  
Qsar Study ◽  
2D Qsar ◽  
Lipophilicity Potential ◽  
Molecular Lipophilicity Potential

The conformation-dependent lipophilicity of morphine glucuronides as calculated from their molecular lipophilicity potential

1994 ◽  
Vol 4 (5) ◽  
pp. 737-742 ◽  
Author(s):  
Patrick Gaillard ◽  
Carrupt Pierre-Alain ◽  
Bernand Testa
Keyword(s):  
Lipophilicity Potential ◽  
Molecular Lipophilicity Potential

2D QSAR Study on Some Non-Steroidal 4-(Anilino) Pyrrole-2-Carboxamides as Androgen Antagonists

2016 ◽  
Vol 2 (2) ◽  
pp. 129-136
Author(s):  
Sarabjit Kaur ◽  
◽  
Richa . ◽  
Renu Chadha ◽  
Neelima Dhingra ◽  
...  
Keyword(s):  
Qsar Study ◽  
2D Qsar ◽  
Androgen Antagonists

ChemInform Abstract: Synthesis and Molecular Lipophilicity Potential Profiles of 1-((3- Methylphenyl)piperazin-1-yl)-3-(thio(4-acetamido)phenyl)propane: A Potential Hypotensive Agent.

ChemInform ◽  
2010 ◽  
Vol 22 (45) ◽  
pp. no-no
Author(s):  
J. RAO ◽  
R. C. SRIMAL ◽  
E. AUDRY ◽  
A. CARPY ◽  
A. K. SAXENA
Keyword(s):  
Hypotensive Agent ◽  
Lipophilicity Potential ◽  
Molecular Lipophilicity Potential

Synthesis, vasorelaxant activity and 2D-QSAR study of some novel pyridazine derivatives

2016 ◽  
Vol 108 ◽  
pp. 663-673 ◽  
Author(s):  
Riham F. George ◽  
Dalia O. Saleh
Keyword(s):  
Qsar Study ◽  
2D Qsar ◽  
Vasorelaxant Activity ◽  
Pyridazine Derivatives

Synthesis and 2D-QSAR study of dispiropyrrolodinyl-oxindole based alkaloids as cholinesterase inhibitors

2019 ◽  
Vol 83 ◽  
pp. 226-234 ◽  
Author(s):  
Aladdin M. Srour ◽  
Dina H. Dawood ◽  
Mohammed N.A. Khalil ◽  
Zienab M. Nofal
Keyword(s):  
Cholinesterase Inhibitors ◽  
Qsar Study ◽  
2D Qsar

2D-QSAR study of 1,4-benzodiazepine-2-ones as potent anti-trypanosomal agents

2013 ◽  
Vol 22 (12) ◽  
pp. 6002-6009
Author(s):  
Neelesh Maheshwari ◽  
Anju Goyal ◽  
Sourabh Jain
Keyword(s):  
Qsar Study ◽  
2D Qsar

Heuristic molecular lipophilicity potential (HMLP): Lipophilicity and hydrophilicity of amino acid side chains

2006 ◽  
Vol 27 (6) ◽  
pp. 685-692 ◽  
Author(s):  
Qi-Shi Du ◽  
Da-Peng Li ◽  
Wen-Zhang He ◽  
Kuo-Chen Chou
Keyword(s):  
Amino Acid ◽  
Side Chains ◽  
Amino Acid Side Chains ◽  
Lipophilicity Potential ◽  
Molecular Lipophilicity Potential

Structure Activity Design, Synthesis and Biological Activity of Newer Imidazole-Triazine Clubbed Derivative as Antimicrobial and Antitubercular Agents

2021 ◽  
Vol 18 ◽  
Author(s):  
Jaydeep A. Patel ◽  
Navin B. Patel ◽  
Pratik K. Maisuriya ◽  
Monika R. Tiwari ◽  
Amit C. Purohit
Keyword(s):  
Thermodynamic Properties ◽  
Pharmacological Activity ◽  
Predictive Ability ◽  
Antitubercular Activity ◽  
Qsar Model ◽  
Total Surface Area ◽  
Lead Target ◽  
Antitubercular Agents ◽  
Qsar Study ◽  
2D Qsar

Background: Imidazole and triazine derivatives act as antimicrobial and antitubercular agents. 2D-QSAR determination estimates the pharmacological activity on the basis of thermodynamic properties of the structure. Objective: The structural arrangements and thermodynamic properties of the imidazole derivatives are necessary for the enhancement of pharmacological activity. So imidazole-triazine clubbed derivatives were designed on the bases of molecular modeling 2D-QSAR study of antitubercular activity. Methods: PLSR method was applied for 2D-QSAR determination of the (Z)-5-ethylidene-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-2-phenyl-3,5-dihydro-4H-imidazol-4-one (B1-B10). The designed compounds were synthesized and spectrally evicted by IR, 1H NMR, 13C NMR, Mass spectra data as well as biologically screened opposite different antitubercular and antimicrobial species. Result: Compounds B4, B6, B7 were founds potent against different antimicrobial species. Compound B3 was more effective against M. tuberculosis H37Rv. Statistically significant QSAR model generated by PLSR methods shows external r2=0.9775 and internal q2=0.2798 predictive ability. Whereas, the model incorporates with three parameters PolarSurfaceAreaExcluding P and S, MomInertiaY and SsCH3count with their corresponding values for each molecule. Conclusion: 2D-QSAR study advised antitubercular activity directly proportional to total surface area of the polar atoms having molecules and moment of inertia on Y-axis. Whereas, inversely proportional to methyl group joined with single bond. The present study afforded favorable results which were further used to generate lead target molecules.

Design, synthesis and 2D QSAR study of novel pyridine and quinolone hydrazone derivatives as potential antimicrobial and antitubercular agents

2017 ◽  
Vol 138 ◽  
pp. 698-714 ◽  
Author(s):  
Mohamed A. Abdelrahman ◽  
Ismail Salama ◽  
Mohamed S. Gomaa ◽  
Mahmoud M. Elaasser ◽  
Marwa M. Abdel-Aziz ◽  
...  
Keyword(s):  
Antitubercular Agents ◽  
Qsar Study ◽  
Design Synthesis ◽  
2D Qsar
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