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SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations
L Tumakuru Nagarajappa, K Ravi Singh… - Journal of …, 2023 - Taylor & Francis
Two novel thiazole derivatives, ethyl 5-((4-fluorophenyl) carbamoyl)-thiazole-4-carboxylate
(2b) and ethyl 5-(p-tolylcarbamoyl) thiazole-4-carboxylate (6b) have been synthesized, and …
(2b) and ethyl 5-(p-tolylcarbamoyl) thiazole-4-carboxylate (6b) have been synthesized, and …
In silico drug repurposing of anticancer drug 5-FU and analogues against SARS-CoV-2 main protease: Molecular docking, molecular dynamics simulation …
A Matondo, W Dendera, BK Isamura… - … and Applications in …, 2022 - Taylor & Francis
Background Since the last COVID-19 outbreak, several approaches have been given a try to
quickly tackle this global calamity. One of the well-established strategies is the drug …
quickly tackle this global calamity. One of the well-established strategies is the drug …
Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn (ii), Co (ii) and Ni (ii) complexes …
K Sakthikumar, BK Isamura, RWM Krause - RSC Medicinal Chemistry, 2023 - pubs.rsc.org
A novel class of bioactive complexes (1–3)[MII (L) 2 (bpy)], where, L= 2-(4-
morpholinobenzylideneamino) phenol, bpy= 2, 2′-bipyridine, MII= Mn (1), Co (2) or Ni (3) …
morpholinobenzylideneamino) phenol, bpy= 2, 2′-bipyridine, MII= Mn (1), Co (2) or Ni (3) …
Inclusion complexation and liposomal encapsulation of an isoniazid hydrazone derivative in cyclodextrin for pH-dependent controlled release
JB Safari, LB Mona, BT Sekaleli, BKN Avudi… - Journal of Drug Delivery …, 2023 - Elsevier
Tuberculosis, a predominantly pulmonary pathology, is currently the deadliest infection
worldwide. Its treatment is based on combination therapy involving selected antimicrobials …
worldwide. Its treatment is based on combination therapy involving selected antimicrobials …
Comprehensive Assessment of Biomolecular Interactions of Morpholine‐Based Mixed Ligand Cu (II) and Zn (II) Complexes of 2, 2′‐Bipyridine as Potential …
K Sakthikumar, RWM Krause… - Bioinorganic Chemistry …, 2022 - Wiley Online Library
A new class of pharmacologically active mixed‐ligand complexes (1a‐2a)[MII (L) 2 (bpy)],
where L= 2‐(4‐morpholinobenzylideneamino) phenol), bpy= 2, 2′‐bipyridine, MII= Cu (1a) …
where L= 2‐(4‐morpholinobenzylideneamino) phenol), bpy= 2, 2′‐bipyridine, MII= Cu (1a) …
Unveiling the reactivity of truxillic and truxinic acids (TXAs): deprotonation, anion… H–O, cation… O and cation… π interactions in TXA0… Y+ and TXA0… Z …
B Kabuyaya Isamura, I Patouossa, JT Muya… - Structural Chemistry, 2023 - Springer
Herein, we report a quantum chemistry investigation of the interaction between µ-truxinic
acid, referred to as TXA 0, and Y+(Y= Li, Na, K) and Z−(Z= F, Cl, Br) ions using M06-2X …
acid, referred to as TXA 0, and Y+(Y= Li, Na, K) and Z−(Z= F, Cl, Br) ions using M06-2X …
[HTML][HTML] The Thiadiazole Ring (THD) Is a Building Block for Potential Inhibitors of the SARS-CoV-2 Main Protease (Mpro): Theoretical Look into the Structure …
DC Shanthakumar, LT Nagarajappa… - Engineering …, 2023 - mdpi.com
Thiadiazole (THD) derivatives are famous for their exceptional chemical properties and
versatile biological activities. In this work, we report computational investigations of the …
versatile biological activities. In this work, we report computational investigations of the …