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1.
Leveraging shape screening and molecular dynamics simulations to optimize PARP1-Specific chemo/radio-potentiators for antitumor drug design.
Arch Biochem Biophys
; 756: 110010, 2024 Jun.
Article
in English
| MEDLINE | ID: mdl-38642632
2.
Dynamic Characterization of the Human Heme Nitric Oxide/Oxygen (HNOX) Domain under the Influence of Diatomic Gaseous Ligands.
Int J Mol Sci
; 20(3)2019 Feb 06.
Article
in English
| MEDLINE | ID: mdl-30736292
3.
Oligosaccharyltransferase PglB of Campylobacter jejuni is a glycoprotein.
World J Microbiol Biotechnol
; 36(1): 9, 2019 Dec 19.
Article
in English
| MEDLINE | ID: mdl-31858269
4.
Peptide vaccine against chikungunya virus: immuno-informatics combined with molecular docking approach.
J Transl Med
; 16(1): 298, 2018 10 27.
Article
in English
| MEDLINE | ID: mdl-30368237
5.
Comparative Studies of the Dynamics Effects of BAY60-2770 and BAY58-2667 Binding with Human and Bacterial H-NOX Domains.
Molecules
; 23(9)2018 Aug 25.
Article
in English
| MEDLINE | ID: mdl-30149624
6.
A computational structural analysis of functional attributes of hypodermin A and B proteins: A way forward for vaccine development.
Pak J Pharm Sci
; 31(6): 2443-2451, 2018 Nov.
Article
in English
| MEDLINE | ID: mdl-30473516
7.
Structural insights into the mechanism of resistance to bicalutamide by the clinical mutations in androgen receptor in chemo-treatment resistant prostate cancer.
J Biomol Struct Dyn
; 42(3): 1181-1190, 2024.
Article
in English
| MEDLINE | ID: mdl-37144757
8.
Identification of selective inhibitors for phosphodiesterase 5A using e-pharmacophore modelling and large-scale virtual screening-based structure guided drug discovery approaches.
J Biomol Struct Dyn
; : 1-16, 2023 Aug 06.
Article
in English
| MEDLINE | ID: mdl-37545162
9.
Structure-guided computational insecticide discovery targeting ß-N-acetyl-D-hexosaminidase of Ostrinia furnacalis.
J Biomol Struct Dyn
; : 1-14, 2023 Oct 09.
Article
in English
| MEDLINE | ID: mdl-37814544
10.
A recursive molecular docking coupled with energy-based pose-rescoring and MD simulations to identify hsGC ßH-NOX allosteric modulators for cardiovascular dysfunctions.
J Biomol Struct Dyn
; 40(13): 6128-6150, 2022 08.
Article
in English
| MEDLINE | ID: mdl-33522438
11.
Mucosal nanobody IgA as inhalable and affordable prophylactic and therapeutic treatment against SARS-CoV-2 and emerging variants.
Front Immunol
; 13: 995412, 2022.
Article
in English
| MEDLINE | ID: mdl-36172366
12.
E-pharmacophore based virtual screening for identification of dual specific PDE5A and PDE3A inhibitors as potential leads against cardiovascular diseases.
J Biomol Struct Dyn
; 39(7): 2302-2317, 2021 Apr.
Article
in English
| MEDLINE | ID: mdl-32299297
13.
Exploring the structural basis of conformational heterogeneity and autoinhibition of human cGMP-specific protein kinase Iα through computational modelling and molecular dynamics simulations.
Comput Struct Biotechnol J
; 18: 1625-1638, 2020.
Article
in English
| MEDLINE | ID: mdl-32670503
14.
Probing the Structural Dynamics of the Catalytic Domain of Human Soluble Guanylate Cyclase.
Sci Rep
; 10(1): 9488, 2020 06 11.
Article
in English
| MEDLINE | ID: mdl-32528025
15.
Cryo-EM density map fitting driven in-silico structure of human soluble guanylate cyclase (hsGC) reveals functional aspects of inter-domain cross talk upon NO binding.
J Mol Graph Model
; 90: 109-119, 2019 07.
Article
in English
| MEDLINE | ID: mdl-31055154
16.
The Molecular Organization of Human cGMP Specific Phosphodiesterase 6 (PDE6): Structural Implications of Somatic Mutations in Cancer and Retinitis Pigmentosa.
Comput Struct Biotechnol J
; 17: 378-389, 2019.
Article
in English
| MEDLINE | ID: mdl-30962868
17.
Computational screening of medicinal plant phytochemicals to discover potent pan-serotype inhibitors against dengue virus.
Sci Rep
; 9(1): 1433, 2019 02 05.
Article
in English
| MEDLINE | ID: mdl-30723263
18.
Design, synthesis, characterization and computational docking studies of novel sulfonamide derivatives.
EXCLI J
; 17: 169-180, 2018.
Article
in English
| MEDLINE | ID: mdl-29743855
19.
Molecular Modeling and docking of Wheat Hydroquinone Glucosyl transferase by using Hydroquinone, Phenyl phosphorodiamate and n-(n butyl) Phosphorothiocic Triamide as Inhibitors.
Bioinformation
; 10(3): 124-9, 2014.
Article
in English
| MEDLINE | ID: mdl-24748751
20.
Phylogenetic and Comparative Sequence Analysis of Thermostable Alpha Amylases of kingdom Archea, Prokaryotes and Eukaryotes.
Bioinformation
; 10(7): 443-8, 2014.
Article
in English
| MEDLINE | ID: mdl-25187685
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