Omics and Drug Response

Figure 1: The heme/HO-1 system. Free heme is a reactive Fe compound that can catalyze, through the Fenton reaction, the formation of cytotoxic hydroxyl radical (OH.) from hydrogen peroxide (H2O2). Eli...

Figure 2: Transcriptional regulation of HMOX1. The rate of HMOX1 transcription can be induced by heme as well as by a variety of other agonists (1-n) recognized by specific receptors (1-n). These trig...

Figure 3: Cytoprotective effects of HO-1. Upon engagement, tumor necrosis factor receptor 1 (TNFR-1) induces the formation of multiprotein complex I, which activates the nuclear factor kappa B (NF-κB)...

Figure 4: Free heme sensitization to TNF-mediated programmed cell death (154). (a) When exposed to ROS, some hemoproteins can release their prosthetic heme groups. These act as pro-oxidant catalysts t...

Figure 5: Cellular free heme regulation. Free heme can gain intracellular access via different mechanisms, including through endocytosis of hemoproteins, a process linked to intracellular heme import ...

Figure 6: Systemic regulation of free heme. Under homeostasis, cell-free Hb released from red blood cells is scavenged by haptoglobin. Under pathologic conditions associated with hemolysis, the protec...

Figure 1: Domain architecture and comparison of host cell receptors (hACE2 and hDPP4), SARS-CoV, and SARS-CoV-2. (a) Domain organization of the SARS-CoV and SARS-CoV-2 S-glycoprotein and host cell rec...

Figure 2: Blocking of host–pathogen interaction by small-molecule inhibitors. (a) Inhibitors (red spheres) targeting (i) cathepsin L, (ii) the autophagy pathway, (iii) furin protease, (iv) TMPRSS2 pro...

Figure 3: Interaction of inhibitors. (a) Molecular surface representation of HR in Spike S2 subunit showing HR1 (gray) and HR2 (orange). The HR1–HR2 fusion core is blue. Inhibitors EK1C4 and IPB02, bi...

Figure 1: Challenges of data-driven artificial intelligence modeling in modern, computer-aided drug discovery.

Figure 2: Bioprofile of 2,118 approved drugs from DrugBank (x axis) represented by the response data obtained from 531 PubChem assays (y axis). Each assay against all drug molecules (one column) has a...

Figure 3: The historical progress of artificial intelligence in drug discovery coupled with increasing data size and computer power (shown as processor improvement).

Figure 4: Nanomaterial surface simulations for computational modeling: surface ligand orientations and accessibility assessments.

Figure 1: Intubation and extubation timelines for self-poisoning with several particular OP insecticides. (a) Time to first intubation according to OP insecticide ingested, showing marked differences ...

Figure 2: Structure of representative OP insecticides. The figure demonstrates (a,c,f) thions (P=S) and (b,d,e) oxons (P=O), as well as (d) dimethoxy, (a,b,c) diethoxy, and (e,f) S-alkyl OP insecticid...

Figure 3: Inhibition, reactivation, and aging of AChE. A dimethoxy-phosphorylated OP oxon (methyl paraoxon) inhibits AChE by phosphorylating the serine hydroxyl group at the enzyme's active site (reac...

Figure 4: Effect of nebulized salbutamol on peripheral blood oxygen saturations in OP insecticide self-poisoned patients. (a) Mean (SEM) oxygen saturations of patients receiving no salbutamol (No Salb...

Figure 1: Versatile reactive cysteine thiol reactions. (a) Biochemistry of reactive cysteine thiols. Reactive cysteine thiols exist as thiolate anions and are prone to oxidation by reactive oxygen and...

Figure 2: Domain structure and activation mechanism. (a) Domain structures of Nrf2, Keap1, and small Mafs F, G, and K. (b) Secondary structure of Neh2. (c) Model for activation of Nrf2. Abbreviations:...

Figure 3: Nrf2 and oxidant-stimulated programmatic functions. (a) Autophagy. (b) Inflammasome activation. (c) Endoplasmic reticulum (ER) stress and unfolded protein response (UPR). (d) Mitochondrial r...