α-Geminal Dihydroxymethyl Piperidine and Pyrrolidine Iminosugars: Synthesis, Conformational Analysis, Glycosidase Inhibitory Activity, and Molecular Docking Studies

2012 ◽  
Vol 77 (18) ◽  
pp. 7873-7882 ◽  
Author(s):  
Nitin J. Pawar ◽  
Vijay Singh Parihar ◽  
Sanjay T. Chavan ◽  
Rakesh Joshi ◽  
Pranaya V. Joshi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Conformational Analysis ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Molecular Docking Studies

Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide

2015 ◽  
Vol 139 ◽  
pp. 321-328 ◽  
Author(s):  
R.R. Saravanan ◽  
S. Seshadri ◽  
S. Gunasekaran ◽  
R. Mendoza-Meroño ◽  
S. Garcia-Granda
Keyword(s):  
Molecular Docking ◽  
Conformational Analysis ◽  
Docking Studies ◽  
X Ray ◽  
Molecular Docking Studies ◽  
Ft Ir ◽  
Ft Raman

Design, synthesis, cytotoxicity, HuTopoIIα inhibitory activity and molecular docking studies of pyrazole derivatives as potential anticancer agents

2016 ◽  
Vol 69 ◽  
pp. 77-90 ◽  
Author(s):  
Raquib Alam ◽  
Divya Wahi ◽  
Raja Singh ◽  
Devapriya Sinha ◽  
Vibha Tandon ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Pyrazole Derivatives ◽  
Design Synthesis ◽  
Molecular Docking Studies

scholarly journals Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene

Heliyon ◽  
2020 ◽  
Vol 6 (10) ◽  
pp. e05182
Author(s):  
Veena S. Kumar ◽  
Y. Sheena Mary ◽  
Kiran Pradhan ◽  
Dhiraj Brahman ◽  
Y. Shyma Mary ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Conformational Analysis ◽  
Docking Studies ◽  
Adsorption Activity ◽  
Molecular Docking Studies ◽  
Imidazole Derivatives

scholarly journals Crystal structure and molecular docking studies of new pyrazole-4-carboxamides

2019 ◽  
Vol 25 (1) ◽  
pp. 66-72 ◽  
Author(s):  
Li Qiao ◽  
Peng-Peng Cai ◽  
Zhong-Hua Shen ◽  
Hong-Ke Wu ◽  
Cheng-Xia Tan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Botrytis Cinerea ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Active Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Docking Studies ◽  
H Nmr

AbstractTwo pyrazol-4-carboxamides, 3-(difluoromethyl)-N-(mesitylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxa-mide (7a) and 3-(difluoromethyl)-N-((3,5-dimethylphenyl) carbamoyl)-1-methyl-1H-pyrazole-4-carboxamide (7b) were synthesized and their structures were confirmed by the aid of 1H NMR and HRMS analyses. The structure of the pyrazole-4-carboxamide, 7a was also determined by X-ray diffraction. The preliminary activity results demonstrate that these two compounds exhibit good inhibitory activity against Botrytis cinerea. Further docking results indicated that the key active group is difluoromethyl pyrazole moiety.

Synthesis of novel inhibitors of β-glucuronidase based on the benzothiazole skeleton and their molecular docking studies

RSC Advances ◽  
2016 ◽  
Vol 6 (4) ◽  
pp. 3003-3012 ◽  
Author(s):  
Muhammad Taha ◽  
Nor Hadiani Ismail ◽  
Syahrul Imran ◽  
Manikandan Selvaraj ◽  
Fazal Rahim
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Benzothiazole Derivatives

Benzothiazole derivatives (1–20) were evaluated for β-glucuronidase inhibitory activity.

Polyhydroxylated azetidine iminosugars: Synthesis, glycosidase inhibitory activity and molecular docking studies

2017 ◽  
Vol 27 (23) ◽  
pp. 5291-5295 ◽  
Author(s):  
Pravin P. Lawande ◽  
Vyankat A. Sontakke ◽  
Navanath M. Kumbhar ◽  
Tanay R. Bhagwat ◽  
Sougata Ghosh ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Bioactive constituents from roots of Salvia syriaca L.: Acetylcholinesterase inhibitory activity and molecular docking studies

2016 ◽  
Vol 106 ◽  
pp. 1-4 ◽  
Author(s):  
Mir Babak Bahadori ◽  
Leila Dinparast ◽  
Hassan Valizadeh ◽  
Mahdi Moridi Farimani ◽  
Samad Nejad Ebrahimi
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Bioactive Constituents ◽  
Molecular Docking Studies ◽  
Acetylcholinesterase Inhibitory Activity

scholarly journals Mangostanaxanthone VIIII, a new xanthone from Garcinia mangostana pericarps, α-amylase inhibitory activity, and molecular docking studies

2019 ◽  
Vol 29 (2) ◽  
pp. 206-212 ◽  
Author(s):  
Sabrin R.M. Ibrahim ◽  
Gamal A. Mohamed ◽  
Maan T. Khayat ◽  
Sahar Ahmed ◽  
Hany Abo-Haded ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Garcinia Mangostana ◽  
Molecular Docking Studies
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