Detalles de la búsqueda
1.
PCSK9 inhibitors as safer therapeutics for atherosclerotic cardiovascular disease (ASCVD): Pharmacophore design and molecular dynamics analysis.
J Cell Biochem
; 2024 May 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-38747499
2.
Exploring the composition of protein-ligand binding sites for cancerous inhibitor of PP2A (CIP2A) by inhibitor guided binding analysis: paving a new way for the Discovery of drug candidates against triple negative breast cancer (TNBC).
J Recept Signal Transduct Res
; 43(6): 133-143, 2023 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-38166612
3.
The Unusual Architecture of RNA-Dependent RNA Polymerase (RdRp)'s Catalytic Chamber Provides a Potential Strategy for Combination Therapy against COVID-19.
Molecules
; 28(6)2023 Mar 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-36985777
4.
Unusual chalcogenâ¯chalcogen interactions in likeâ¯like and unlike YîCîYâ¯YîCîY complexes (Y = O, S, and Se).
Phys Chem Chem Phys
; 24(5): 3386-3399, 2022 Feb 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-35072679
5.
Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study.
Mol Divers
; 26(6): 3255-3277, 2022 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-35224675
6.
Novel Sunifiram-carbamate hybrids as potential dual acetylcholinesterase inhibitor and NMDAR co-agonist: simulation-guided analogue design and pharmacological screening.
J Enzyme Inhib Med Chem
; 37(1): 1241-1256, 2022 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-35484855
7.
Co-Binding of JQ1 and Venetoclax Exhibited Synergetic Inhibitory Effect for Cancer Therapy; Potential Line of Treatment for the Waldenström Macroglobulinemia Lymphoma.
Chem Biodivers
; 19(7): e202100845, 2022 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-35610180
8.
An Allosteric Inhibitory Potential of Triterpenes from Combretum racemosum on the Structural and Functional Dynamics of Plasmodium falciparum Lactate Dehydrogenase Binding Landscape.
Chem Biodivers
; 19(2): e202100646, 2022 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-34982514
9.
Type I-IV Halogenâ¯Halogen Interactions: A Comparative Theoretical Study in Halobenzeneâ¯Halobenzene Homodimers.
Int J Mol Sci
; 23(6)2022 Mar 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-35328534
10.
Effects of Lewis Basicity and Acidity on σ-Hole Interactions in Carbon-Bearing Complexes: A Comparative Ab Initio Study.
Int J Mol Sci
; 23(21)2022 Oct 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-36361812
11.
Bridging the Gap in Malaria Parasite Resistance, Current Interventions, and the Way Forward from in Silico Perspective: A Review.
Molecules
; 27(22)2022 Nov 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-36432016
12.
Exploring Natural Product Activity and Species Source Candidates for Hunting ABCB1 Transporter Inhibitors: An In Silico Drug Discovery Study.
Molecules
; 27(10)2022 May 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-35630581
13.
External Electric Field Effect on the Strength of σ-Hole Interactions: A Theoretical Perspective in Likeâ¯Like Carbon-Containing Complexes.
Molecules
; 27(9)2022 May 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-35566307
14.
Exploring the structural basis and atomistic binding mechanistic of the selective antagonist blockade at D3 dopamine receptor over D2 dopamine receptor.
J Mol Recognit
; 34(5): e2885, 2021 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-33401335
15.
Dual-Knockout of Mutant Isocitrate Dehydrogenase 1 and 2 Subtypes Towards Glioma Therapy: Structural Mechanistic Insights on the Role of Vorasidenib.
Chem Biodivers
; 2021 May 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-33982420
16.
Mechanistic Insights into the Selective Dual BET and PLK1 Inhibitory Activity of a Novel Benzamide Compound in Castration-Resistant Prostrate Cancer.
Chem Biodivers
; 18(12): e2100519, 2021 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-34729902
17.
Insight into the Therapeutic Potential of a Bicyclic Hydroxypyridone Compound 2-[(2,4-Dichlorophenyl)methyl]-7-hydroxy-1,2,3,4-tetrahydro-8H-pyrido[1,2-a]pyrazin-8-one as COMT Inhibitor in the Treatment of Parkinson's Disease: A Molecular Dynamic Simulation Approach.
Chem Biodivers
; 18(9): e2100204, 2021 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-34252268
18.
Investigating the Mechanistic Inhibitory Discrepancies of Novel Halogen and Alkyl Di-Substituted Oxadiazole-Based Dibenzo-Azepine-Dione Derivatives on Poly (ADP-Ribose) Polymerase-1.
Chem Biodivers
; 18(1): e2000802, 2021 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-33289285
19.
Lipid-Embedded Molecular Dynamics Simulation Model for Exploring the Reverse Prostaglandin D2 Agonism of CT-133 towards CRTH2 in the Treatment of Type-2 Inflammation Dependent Diseases.
Chem Biodivers
; 17(3): e1900548, 2020 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-32034875
20.
Coupling of HSP72 α-Helix Subdomains by the Unexpected Irreversible Targeting of Lysine-56 over Cysteine-17; Coevolution of Covalent Bonding.
Molecules
; 25(18)2020 Sep 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-32947765