Structure-based virtual screening, molecular docking, ADMET and molecular simulations to develop benzoxaborole analogs as potential inhibitor against Leishmania donovani trypanothione reductase

Febrifugine analogues as Leishmania donovani trypanothione reductase inhibitors: binding energy analysis assisted by molecular docking, ADMET and molecular dynamics simulation

(2016) Rajan Kumar Pandey et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Thalidomide (5HPP-33) Suppresses Microtubule Dynamics and Depolymerizes the Microtubule Network by Binding at the Vinblastine Binding Site on Tubulin

(2015) Aijaz Rashid et al.   BIOCHEMISTRY

Leishmania infantum trypanothione reductase is a promiscuous enzyme carrying an NADPH:O 2 oxidoreductase activity shared by glutathione reductase

(2015) Gabriella Angiulli et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Developing imidazole analogues as potential inhibitor forLeishmania donovanitrypanothione reductase: virtual screening, molecular docking, dynamics and ADMET approach

(2015) Rajan Kumar Pandey et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Tales from the war on error: the art and science of curating QSAR data

(2015) Marvin Waldman et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Benzoxaborole Antimalarial Agents. Part 4. Discovery of Potent 6-(2-(Alkoxycarbonyl)pyrazinyl-5-oxy)-1,3-dihydro-1-hydroxy-2,1-benzoxaboroles

(2015) Yong-Kang Zhang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Arsenic Exposure and Outcomes of Antimonial Treatment in Visceral Leishmaniasis Patients in Bihar, India: A Retrospective Cohort Study

(2015) Meghan R. Perry et al.   PLoS Neglected Tropical Diseases

Trypanothione Reductase: A Target Protein for a Combined In Vitro and In Silico Screening Approach

(2015) Mathias Beig et al.   PLoS Neglected Tropical Diseases

In vitro Susceptibility of Leishmania donovani to Miltefosine in Indian Visceral Leishmaniasis

(2013) Vijay Kumar Prajapati et al.   AMERICAN JOURNAL OF TROPICAL MEDICINE AND HYGIENE

CXI-benzo-84 reversibly binds to tubulin at colchicine site and induces apoptosis in cancer cells

(2013) Ankit Rai et al.   BIOCHEMICAL PHARMACOLOGY

Inhibition ofLeishmania infantumTrypanothione Reductase by Azole-Based Compounds: a Comparative Analysis with Its Physiological Substrate by X-ray Crystallography

(2013) Paola Baiocco et al.   ChemMedChem

Molecular mechanism underlying antileishmanial effect of oxabicyclo[3.3.1]nonanones: Inhibition of key redox enzymes of the pathogen

(2013) Prakash Saudagar et al.   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

Ansamitocin P3 Depolymerizes Microtubules and Induces Apoptosis by Binding to Tubulin at the Vinblastine Site

(2013) Jubina B. Venghateri et al.   PLoS One

Discovery of a potent benzoxaborole-based anti-pneumococcal agent targeting leucyl-tRNA synthetase

(2013) Qing-Hua Hu et al.   Scientific Reports

Docking and in silico ADMET studies of noraristeromycin, curcumin and its derivatives with Plasmodium falciparum SAH hydrolase: A molecular drug target against malaria

(2013) Dev Bukhsh Singh et al.   Interdisciplinary Sciences-Computational Life Sciences

In vitro Antileishmanial Drug Susceptibility of Clinical Isolates from Patients with Indian Visceral Leishmaniasis—Status of Newly Introduced Drugs

(2012) Vijay Kumar Prajapati et al.   AMERICAN JOURNAL OF TROPICAL MEDICINE AND HYGIENE

DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets

(2012) Adrià Cereto-Massagué et al.   BIOINFORMATICS

Investigation of trypanothione reductase inhibitory activity by 1,3,4-thiadiazolium-2-aminide derivatives and molecular docking studies

(2012) Raquel F. Rodrigues et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Efficacy of Miltefosine in the Treatment of Visceral Leishmaniasis in India After a Decade of Use

(2012) S. Sundar et al.   CLINICAL INFECTIOUS DISEASES

Iridoid glucosides from Nyctanthes arbortristis result in increased reactive oxygen species and cellular redox homeostasis imbalance in Leishmania parasite

(2012) Anil Kumar Shukla et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Chalcone–Benzoxaborole Hybrid Molecules as Potent Antitrypanosomal Agents

(2012) Zhitao Qiao et al.   JOURNAL OF MEDICINAL CHEMISTRY

Leishmaniasis Worldwide and Global Estimates of Its Incidence

(2012) Jorge Alvar et al.   PLoS One

Molecular Docking and in Vitro Antileishmanial Evaluation of Chromene-2-thione Analogues

(2012) Rajiv Kumar Verma et al.   ACS Medicinal Chemistry Letters

Development of novel drugs for human African trypanosomiasis

(2011) Reto Brun et al.   Future Microbiology

Targeted killing of Leishmania donovani in vivo and in vitro with amphotericin B attached to functionalized carbon nanotubes

(2011) V. K. Prajapati et al.   JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY

Deciphering molecular mechanism underlying antileishmanial activity of Nyctanthes arbortristis, an Indian medicinal plant

(2011) Anil Kumar Shukla et al.   JOURNAL OF ETHNOPHARMACOLOGY

An Oral Formulation of Amphotericin B Attached to Functionalized Carbon Nanotubes Is an Effective Treatment for Experimental Visceral Leishmaniasis

(2011) Vijay Kumar Prajapati et al.   JOURNAL OF INFECTIOUS DISEASES

Evaluation of plumbagin and its derivative as potential modulators of redox thiol metabolism of Leishmania parasite

(2011) Neha Sharma et al.   PARASITOLOGY RESEARCH

Discovery of Novel Orally Bioavailable Oxaborole 6-Carboxamides That Demonstrate Cure in a Murine Model of Late-Stage Central Nervous System African Trypanosomiasis

(2010) B. Nare et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Basis of Antimony Treatment in Leishmaniasis†

(2009) Paola Baiocco et al.   JOURNAL OF MEDICINAL CHEMISTRY