Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation

Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational Approaches

(2021) Shashanka K. Prasad et al.   Frontiers in Chemistry

Synthesis and characterization of pyrrolo[1,2-a]quinoline derivatives for their larvicidal activity against Anopheles arabiensis

(2020) Vijayakumar Uppar et al.   STRUCTURAL CHEMISTRY

In silico Design and Synthesis of Tetrahydropyrimidinones and Tetrahydropyrimidinethiones as Potential Thymidylate Kinase Inhibitors Exerting Anti-TB Activity Against Mycobacterium tuberculosis

(2020) Katharigatta N Venugopala et al.   Drug Design Development and Therapy

Cytotoxicity and Antimycobacterial Properties of Pyrrolo[1,2-a]quinoline Derivatives: Molecular Target Identification and Molecular Docking Studies

(2020) Katharigatta N. Venugopala et al.   Antibiotics-Basel

Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology

(2020) Norma Flores-Holguín et al.   Marine Drugs

Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H

(2020) Norma Flores-Holguín et al.   MOLECULES

In silico evaluation of flavonoids as effective antiviral agents on the spike glycoprotein of SARS-CoV-2

(2020) Anisha S. Jain et al.   SAUDI JOURNAL OF BIOLOGICAL SCIENCES

SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules

(2019) Antoine Daina et al.   NUCLEIC ACIDS RESEARCH

Anti-tubercular Potency and Computationallyassessed Drug-likeness and Toxicology of Diversely Substituted Indolizines

(2019) Katharigatta N Venugopala et al.   Indian Journal of Pharmaceutical Education and Research

Computational, crystallographic studies, cytotoxicity and anti-tubercular activity of substituted 7-methoxy-indolizine analogues

(2019) Katharigatta Narayanaswamy Venugopala et al.   PLoS One

Computational Peptidology Assisted by Conceptual Density Functional Theory for the Study of Five New Antifungal Tripeptides

(2019) Norma Flores-Holguín et al.   ACS Omega

Novel Series of Methyl 3-(Substituted Benzoyl)-7-Substituted-2-Phenylindolizine-1-Carboxylates as Promising Anti-Inflammatory Agents: Molecular Modeling Studies

(2019) Venugopala et al.   Biomolecules

A fast and simple evaluation of the chemical reactivity properties of the Pristinamycin family of antimicrobial peptides

(2019) Norma Flores-Holguín et al.   CHEMICAL PHYSICS LETTERS

Efficient Synthesis and Characterization of Novel Substituted 3-Benzoylindolizine Analogues via the Cyclization of Aromatic Cycloimmoniumylides with Electrondeficient Alkenes

(2018) Katharigatta N. Venugopala et al.   CURRENT ORGANIC SYNTHESIS

Blue M2: an intermediate melanoidin studied via conceptual DFT

(2018) Juan Frau et al.   JOURNAL OF MOLECULAR MODELING

One-pot microwave assisted synthesis and structural elucidation of novel ethyl 3-substituted-7-methylindolizine-1-carboxylates with larvicidal activity against Anopheles arabiensis

(2018) Sandeep Chandrashekharappa et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

(2018) Juan Frau et al.   MOLECULES

Efficient synthesis and characterization of novel indolizines: exploration of in vitro COX-2 inhibitory activity and molecular modelling studies

(2018) Sandeep Chandrashekharappa et al.   NEW JOURNAL OF CHEMISTRY

Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins

(2018) Juan Frau et al.   THEORETICAL CHEMISTRY ACCOUNTS

Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin

(2018) Juan Frau et al.   Computational and Theoretical Chemistry

Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative

(2018) Juan Frau et al.   Frontiers in Chemistry

Synthesis and Structural Elucidation of Novel Benzothiazole Derivatives as Anti-tubercular Agents: In-silico Screening for Possible Target Identification

(2018) Katharigatta N. Venugopala et al.   Medicinal Chemistry

In silico approaches for screening molecular targets in Candida albicans: A proteomic insight into drug discovery and development

(2018) Diego Romário Silva et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Design and Synthesis of Novel Indolizine Analogues as COX-2 Inhibitors: Computational Perspective and in vitro Screening

(2017) Chandrashekharappa Sandeep et al.   Indian Journal of Pharmaceutical Education and Research

Molecular modeling studies and anti-TB activity of trisubstituted indolizine analogues; molecular docking and dynamic inputs

(2017) Mohammed A. Khedr et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Microbe Profile: Candida albicans: a shape-changing, opportunistic pathogenic fungus of humans

(2017) Neil A. R. Gow et al.   MICROBIOLOGY-SGM

Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity

(2017) María Zermeño-Macías et al.   MOLECULES

The antifungal pipeline: a reality check

(2017) John R. Perfect   NATURE REVIEWS DRUG DISCOVERY

Azole Antifungal Resistance in Candida albicans and Emerging Non-albicans Candida Species

(2017) Sarah G. Whaley et al.   Frontiers in Microbiology

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Synthesis and Characterization of Ethyl 7-Acetyl-2-substituted 3-(substituted benzoyl)indolizine-1-carboxylates for in vitro Anticancer Activity

(2016) C. Sandeep et al.   ASIAN JOURNAL OF CHEMISTRY

Greener synthesis of indolizine analogues using water as a base and solvent: study for larvicidal activity againstAnopheles arabiensis

(2016) Chandrashekharappa Sandeep et al.   Chemical Biology & Drug Design

Cell biology of Candida albicans –host interactions

(2016) Alessandra da Silva Dantas et al.   CURRENT OPINION IN MICROBIOLOGY

Candidemia and invasive candidiasis in adults: A narrative review

(2016) Spinello Antinori et al.   European Journal of Internal Medicine

A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

(2016) Juan Frau et al.   MOLECULES

Innate immune cell response uponCandida albicansinfection

(2016) Yulin Qin et al.   Virulence

Antifungal drug resistance amongCandidaspecies: mechanisms and clinical impact

(2015) Maurizio Sanguinetti et al.   MYCOSES

Synergistic combinations of antifungals and anti-virulence agents to fight againstCandida albicans

(2015) Jinhui Cui et al.   Virulence

Indolizine: a biologically active moiety

(2014) Vikas Sharma et al.   MEDICINAL CHEMISTRY RESEARCH

Candida albicans hyphal initiation and elongation

(2014) Yang Lu et al.   TRENDS IN MICROBIOLOGY

Efficient synthesis of indolizines and new imidazo[1,2-a]pyridines via the expected cyclization of aromatic cycloimmonium ylides with electron deficient alkynes and ethyl cyanoformate

(2013) C. Sandeep et al.   TETRAHEDRON LETTERS

Candida species: current epidemiology, pathogenicity, biofilm formation, natural antifungal products and new therapeutic options

(2012) J. C. O. Sardi et al.   JOURNAL OF MEDICAL MICROBIOLOGY

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synthesis and biological assessment of diversely substituted furo[2,3-b]quinolin-4-amine and pyrrolo[2,3-b]quinolin-4-amine derivatives, as novel tacrine analogues

(2011) Carla Martins et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Growth of Candida albicans hyphae

(2011) Peter E. Sudbery   NATURE REVIEWS MICROBIOLOGY

Candida albicans morphogenesis and host defence: discriminating invasion from colonization

(2011) Neil A. R. Gow et al.   NATURE REVIEWS MICROBIOLOGY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Regioselective synthesis of 3-acylindolizines and benzo- analogues via 1,3-dipolar cycloadditions of N-ylides with maleic anhydride

(2010) Yun Liu et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Net Electrophilicity

(2009) Pratim Kumar Chattaraj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

In vitro antifungal activity of polyfunctionalized 2-(hetero)arylquinolines prepared through imino Diels–Alder reactions

(2008) Carlos M. Meléndez Gómez et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Design and synthesis of novel dihydroquinoline-3-carboxylic acids as HIV-1 integrase inhibitors

(2008) Mario Sechi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Indole- and indolizine-glyoxylamides displaying cytotoxicity against multidrug resistant cancer cell lines

(2008) David A. James et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A further exploration of a nucleophilicity index based on the gas-phase ionization potentials

(2008) Paula Jaramillo et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM