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1.
Identification of natural compound inhibitors against PfDXR: A hybrid structure-based molecular modeling approach and molecular dynamics simulation studies.
J Cell Biochem
; 120(9): 14531-14543, 2019 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-30994966
2.
In search of the representative pharmacophore hypotheses of the enzymatic proteome of Plasmodium falciparum: a multicomplex-based approach.
Mol Divers
; 23(2): 453-470, 2019 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-30315397
3.
Identification of PfENR inhibitors: A hybrid structure-based approach in conjunction with molecular dynamics simulations.
J Cell Biochem
; 119(10): 8490-8500, 2018 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-30105881
4.
Prioritization of natural compounds against mycobacterium tuberculosis 3-dehydroquinate dehydratase: A combined in-silico and in-vitro study.
Biochem Biophys Res Commun
; 491(4): 1105-1111, 2017 09 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-28789944
5.
DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran.
J Mol Graph Model
; 110: 108049, 2022 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-34673352
6.
Luminescent iridium(III) dipyrrinato complexes: synthesis, X-ray structures, and DFT and photocytotoxicity studies of glycosylated derivatives.
Dalton Trans
; 51(10): 3849-3863, 2022 Mar 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-35226013
7.
In vitro and In silico Evaluation of Structurally Diverse Benzyl-pyrrolidine-3-ol Analogues as Apoptotic Agents via Caspase Activation.
Acta Chim Slov
; 68(3): 667-682, 2021 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-34897536
8.
Multicomplex-based pharmacophore modeling in conjunction with multi-target docking and molecular dynamics simulations for the identification of PfDHFR inhibitors.
J Biomol Struct Dyn
; 37(16): 4181-4199, 2019 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-30648473
9.
Synthesis and photophysical studies on 2styryl phenanthro[9,10d]oxazole derivatives.
Spectrochim Acta A Mol Biomol Spectrosc
; 210: 171-180, 2019 Mar 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-30453193
10.
Identification of InhA inhibitors: A combination of virtual screening, molecular dynamics simulations and quantum chemical studies.
J Biomol Struct Dyn
; 36(11): 2951-2965, 2018 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-28849732
11.
Multicomplex-based pharmacophore modeling coupled with molecular dynamics simulations: An efficient strategy for the identification of novel inhibitors of PfDHODH.
J Mol Graph Model
; 75: 413-423, 2017 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-28651831
12.
First protein drug target's appraisal of lead-likeness descriptors to unfold the intervening chemical space.
J Mol Graph Model
; 72: 272-282, 2017 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-28167312
13.
Identification of Mycobacterium tuberculosis enoyl-acyl carrier protein reductase inhibitors: A combined in-silico and in-vitro analysis.
J Mol Graph Model
; 76: 172-180, 2017 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-28734205
14.
Structural Investigation of Vinca Domain Tubulin Binders by Pharmacophore, Atom based QSAR, Docking and Molecular Dynamics Simulations.
Comb Chem High Throughput Screen
; 20(8): 682-695, 2017.
Artículo
en Inglés
| MEDLINE | ID: mdl-28486912
15.
Synthesis, Structure, and Optical Studies of Donor-Acceptor-Type Near-Infrared (NIR) Aza-Boron-Dipyrromethene (BODIPY) Dyes.
Chem Asian J
; 11(10): 1572-87, 2016 05 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-26918806
16.
Bridged bis-BODIPYs: their synthesis, structures and properties.
Dalton Trans
; 44(39): 17209-21, 2015 Oct 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-26373792
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