ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

American Chemical Society

MEDI General Posters II

Discovery and optimization of fused heterobicyclic amino purine as potent and selective PI3Kδ inhibitors

Potential working mechanisms of low molecular weight compounds of valence bond C.A. Meyer in relieving COVID-19: a network pharmacology analysis

Computational campaign for the discovery of dual proteasome and CRM1 inhibitors

Artificial neural networks in the chemical information for drug discovery

Investigation of the impact of atropisomerism on redaporfin photodynamic therapy efficacy

Design and synthesis of a novel sequence selective DNA alkylator against cancer disease

One-pot multicomponent synthesis of 4-aryl-6-cycloamino-1,3,5-triazin-2-amines as potential anti-leukemic agents

Promising bioactive compounds and mechanisms of lithospermum erythrorhizon against COVID-19 through network pharmacology

Highly potent, broadly active antifungal agents for the treatment of invasive fungal infections

Chemistry and pharmacology of kratom alkaloids

A trojan horse strategy: Synthesis and antipseudomonal activities of new iron chelator-ciprofloxacin conjugates

Design and study of new potential FabZ inhibitors as promising antimicrobial drugs

Discovery and Characterization of Novel Peptide Inhibitors of the NRF2/MAFG/DNA Ternary Complex for the Treatment of Cancer

Machine learning-based design of 2-thiazolylhydrazone derivatives as potential antifungals against Candida species

Artificial intelligence aided drug discovery of pyruvate kinase modulators

Novel semisynthetic derivatives of madecassic acid as potential anticancer agents

Strategy towards the design, synthesis & structure: Activity relationship of γ-lactam linker-based sphingosine kinase inhibitors

Deoxyfluorination of acyl fluorides to trifluoromethyl compounds by FLUOLEADTM/Olah’s reagent under solvent-free conditions

Effectiveness of antibiotics on inducing remission in adults with active Crohn’s disease: A meta-analysis

Structural peptidomimetics (2): PPIs hit discovery using PepMetics library

Identification of novel glutaminyl cyclase inhibitors: A combined structured-based virtual screening and in vitro evaluation

Discovery of small-molecule inhibitors targeting the HEG1-KRIT1 protein-protein interaction with deep convolutional neural network

Synthesis of candidate fluorine-containing radioligands for imaging brain macrophage colony-stimulating factor 1 with positron emission tomography

Potential compounds screening and new derivative design based on the structure of lopinavir against SARS-COV-2

Structure-activity relationship studies of a small molecule, QS11, an ARFGAP1 inhibitor

Novel 3,4-dihydropyrazolines targeting the endocannabinoid system

Drug repurposing of anti-arthritis drug (sulfasalazine) against Covid-19 by in-silico molecular docking

Development of remdesivir derivatives as potential drugs against SARS-COV-2 using docking and molecular dynamics simulation

Optimizing the triazole and sulfonate ester of cjoc42 to improve anti-cancer activity and gankyrin binding

Effects of phenolic compounds isolated from Chinese herbal medicine Rhodiola rosea on preventing photoaging of keratinocytes

Analysing the interaction landscape of macrocycles and SLC-transporter

Model study on protein-ligand interaction and fragment-based drug design using an artificial protein binding pocket derived from pillar[5]arene

Molecular mechanism of Pt(II)-drug resistance via metallothionein-dependent MTF-1 activation

Investigating the historic and therapeutic potential of ayahuasca

Antioxidant and immunomodulatory Colombian sugar cane extracts as therapeutic agents for immune-related diseases: systemic and central nervous system evaluation

Strategies towards inhibition of virulent bacterial phospholipases.

Radiosynthesis and preclinical evaluation of a carbon-11 labeled PDE7 inhibitor for PET neuroimaging

Identification of pyrimidinone amides as potent APJ receptor agonists for the potential treatment of heart failure

Identification of target proteins of a new ferroptotic agent

Facile development to the chemical preparation and spectral characterization of natural products for biological studies

Synthesis of ligands capable of binding to a GABAA receptor as a treatment for psychological disorders

Development of quantitative structure: Activity relationship (QSAR) models to assist in the design and development of antimalarial 1,2,3,4 tetrahyroacrin-9(10H)-ones (THAs)

Lipid nanoparticle technologies: Recent advances, current trends and future perspectives

Novel tetrahydropyran-based thiodisaccharide mimics as galectin-3 inhibitors

Anti-virulence 2-heteroaryl-4-quinolone agents to tackle multi-drug resistant Pseudomonas aeruginosa bacteria

Atomistic insights into the structure and dynamics of TMEM16F

Targeting deficient nitric oxide bioavailability and associated diseases with nitrate

Efflux pumps overexpression in Acinetobacter baumannii and study of new 1-(1-naphthylmethyl)-piperazine analogs as potential inhibitors

Novel A-ring cleaved glycyrrhetinic acid derivatives: Synthesis and evaluation of antiproliferative activity

Structural peptidomimetics (1): Visualized and quantitative analysis based on amino acid side-chain bonds

Discover digital chemical H plasma (:) ingredient- 2K(s)+2H20(l)+carbon-CH3COOH+compounds- O1 2 Na(s)+2NaOH(aq) CHCL3 H2 CA(s)+2H2O(l) CH3CH2OH N (MGCL2) CH4 F 2AL(s)+3H2O(g) P 3Fe(s)+4H2O(g) S Cl

Computationally-guided design of promysalin analogues to overcome resistance in P. aeruginosa

Aliphatic amines are viable pro-drug moieties phosphonoamidate drugs

Isoxazolyl dihydropyridines exhibit sub-type selective voltage gated calcium channel antagonism

Discovery of a potent, selective, and oral plasma kallikrein inhibitor, berotralstat (BCX7353), as prophylactic treatment for hereditary angioedema (HAE)

Designing ADC payloads for platinum acridine anticancer agents

Discovery of 5α-pregnan-2β,3α-diol-20-one as a neuroHIV protective agent

Designing novel BCR-ABL inhibitors with improved cardiac-safety

Targeting HDAC6 L2 pocket with potent and selective spiroindoline-capped inhibitors: innovative design strategy, X ray studies and structure-based optimization

Unprotected peptide macrocyclization and stapling via a fluorine-thiol displacement reaction (FTDR)

Repurposing small molecules for novel antimicrobial use

Discovery of novel inhibitors of PIM1-kinase enabled by generative artificial intelligence

Urea-based dopamine transporter inhibitors for the treatment of neurodegenerative diseases

Synthesis and evaluation of biaryl compounds as inhibitors of nucleoside hydrolases to treat trichomoniasis

Complimentary approaches to combating disinfectant resistance through amphiphilic novelty

Selective inhibition of SARS COV-2, papain-like protease (PLpro) enzyme in vitro by aloin B an active ingredient of aloe vera

Structure-activity relationship study of the sphingosine-1-phosphate transporter SPNS2

Promysalin analogs reveal new binding cleft in succinate dehydrogenase

Synthesis, computational studies and behavioral evaluation of novel salvinorin-based opioid receptor agonists and antagonists

Repurposing nTZDpa: An antimicrobial effective against growing and persistent Staphylococcus aureus

New Hydroxy-1,4-naphthoquinone and phenoxy-phenyl-naphthoquinone compounds as drug-resistant antimalarials

Lessons learned from use of the 1,2,3-triazole as an amide bioisostere in cystic fibrosis drugs VX-809 and VX-770

MEDI General Posters II

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Discovery and optimization of fused heterobicyclic amino purine as potent and selective PI3Kδ inhibitors