scholarly journals GC–MS analysis of phytoconstituents of Acacia nilotica and its molecular docking with drug-targets of  Leishmania donovani to combat leishmanaisis

2020 ◽  
Author(s):  
Shams Tabrez ◽  
Fazlur Rahman ◽  
Bader Alshehri ◽  
Abdulaziz Alouffi ◽  
Rahat Ali ◽  
...  
Keyword(s):  
Drug Targets ◽  
Leishmania Donovani ◽  
Methanolic Extract ◽  
Acacia Nilotica ◽  
Biologically Active ◽  
Dependent Manner ◽  
Potential Drug ◽  
Ms Analysis ◽  
In Silico Studies ◽  
Potential Drug Targets

Abstract Acacia nilotica is an important medicinal plant, found in Africa, Middle East, and Indian subcontinent. Every part of the plant possesses a wide array of biologically-active and therapeutically important compounds and have been used in traditional-system of medicine. We reported the antileishmanial activity of Acacia nilotica (A. nilotica) bark methanolic extract through in vitro assays and dissected the mechanism of its action through in silico studies. Bark methanolic extract exhibited anti-promastigote and anti-amastigote potency with IC50 value of 19.6 + 0.9037 µg/ml and 77.52 + 5.167 µg/ml respectively in time and dose dependent manner. It showed very low cytotoxicity having CC50 value of 432.7 + 7.71 µg/ml on human-macrophage cell line, THP-1. The major constituents identified by GC-MS analysis are 13-docosenoic acid (34.06%), lupeol(20.15 %), 9,12-octadecadienoic acid (9.92 %) and 6-octadecanoic acid (8.43 %) bind effectively with the potential drug-targets of Leishmania donovani (L. donovani ) including sterol 24-c-methytransferase (SMT), trypanothione reductase (TR), pteridine reductase (PTR1) and adenine phosphorybosyl transferase (APRT); suggest the possible mechanism of its antileishmanial action. The highest affinity with all these targets was shown by lupeol. The pharmacokinetic studies, predicted bioactivity scores and acute toxicity studies of major extract constituents support safe antileishmanial drug candidate. This study proved the antileishmanial potential of bark-methanolic extract A. nilotica and its mechanism of action through the inhibition of potential drug targets of L. donovani.

scholarly journals Phytochemical analysis of Acacia nilotica and evaluation of its antileishmanial potential

2021 ◽  
Author(s):  
Rahat Ali ◽  
Shams Tabrez ◽  
Fazlur Rahman ◽  
Abdulaziz Alouffi ◽  
Bader Alshehri ◽  
...  
Keyword(s):  
Drug Targets ◽  
Leishmania Donovani ◽  
Methanolic Extract ◽  
Acacia Nilotica ◽  
Biologically Active ◽  
Human Macrophage ◽  
Phytochemical Analysis ◽  
Pharmacokinetic Studies ◽  
Potential Drug ◽  
Potential Drug Targets

Abstract Acacia nilotica is an important medicinal plant, found in Africa, the Middle East, and the Indian subcontinent. Every part of the plant possesses a wide array of biologically-active and therapeutically important compounds and has been used in the traditional system of medicine. We reported the antileishmanial activity of Acacia nilotica (A. nilotica) bark methanolic extract through in vitro assays and dissected the mechanism of its action through in silico studies. Bark methanolic extract exhibited anti-promastigote and anti-amastigote potency with IC50 value of 19.6 ± 0.9037 μg/ml and 77.52 ± 5.167 μg/ml respectively in time and dose-dependent manner.It showed very low cytotoxicity having a CC50 value of 432.7 ± 7.71 μg/ml on the human-macrophage cell line, THP-1. The major constituents identified by GC-MS analysis are 13-docosenoic acid (34.06%), lupeol (20.15 %), 9,12-octadecadienoic acid (9.92 %), and 6-octadecanoic acid (8.43 %) bind effectively with the potential drug-targets of Leishmania donovani (L. donovani) including sterol 24-c-methyltransferase (SMT), trypanothione reductase (TR), pteridine reductase (PTR1) and adenine phosphoribosyltransferase (APRT); suggest the possible mechanism of its antileishmanial action. The highest affinity with all these targets was shown by lupeol. The pharmacokinetic studies, predicted bioactivity scores, and acute toxicity studies of major extract constituents support safe antileishmanial drug candidates. This study proved the antileishmanial potential of bark-methanolic extract A. nilotica and its mechanism of action through the inhibition of potential drug targets of L. donovani.

Proteomic and Bioinformatic Analysis of Trypanosoma cruzi Chemotherapy and Potential Drug Targets: New Pieces for an Old Puzzle

2014 ◽  
Vol 15 (3) ◽  
pp. 255-271 ◽  
Author(s):  
Rubem Sadok Menna-Barreto ◽  
Kele Belloze ◽  
Jonas Perales ◽  
Floriano Silva-Jr
Keyword(s):  
Trypanosoma Cruzi ◽  
Drug Targets ◽  
Bioinformatic Analysis ◽  
Potential Drug ◽  
Potential Drug Targets

Structure, Function and Interactions of Tau: Particular Focus on Potential Drug Targets for the Treatment of Tauopathies

2018 ◽  
Vol 17 (5) ◽  
pp. 325-337 ◽  
Author(s):  
Hojjat Borna ◽  
Kasim Assadoulahei ◽  
Gholamhossein Riazi ◽  
Asghar Beigi Harchegani ◽  
Alireza Shahriary
Keyword(s):  
Tau Protein ◽  
Drug Targets ◽  
Brain Injuries ◽  
Potential Drug ◽  
Microtubule Network ◽  
Wide Range ◽  
Potential Risk Factors ◽  
Range Of Functions ◽  
Potential Drug Targets

Background & Objective: Neurodegenrative diseases are among the most widespread lifethreatening disorders around the world in elderly ages. The common feature of a group of neurodegenerative disorders, called tauopathies, is an accumulation of microtubule associated protein tau inside the neurons. The exact mechanism underlying tauopathies is not well-understood but several factors such as traumatic brain injuries and genetics are considered as potential risk factors. Although tau protein is well-known for its key role in stabilizing and organization of axonal microtubule network, it bears a broad range of functions including DNA protection and participation in signaling pathways. Moreover, the flexible unfolded structure of tau facilitates modification of tau by a wide range of intracellular enzymes which in turn broadens tau function and interaction spectrum. The distinctive properties of tau protein concomitant with the crucial role of tau interaction partners in the progression of neurodegeneration suggest tau and its binding partners as potential drug targets for the treatment of neurodegenerative diseases. Conclusion: This review aims to give a detailed description of structure, functions and interactions of tau protein in order to provide insight into potential therapeutic targets for treatment of tauopathies.

scholarly journals Plasmodium Kinases as Potential Drug Targets for Malaria: Challenges and Opportunities

2021 ◽  
Vol 7 (3) ◽  
pp. 518-534
Author(s):  
Lauren B. Arendse ◽  
Susan Wyllie ◽  
Kelly Chibale ◽  
Ian H. Gilbert
Keyword(s):  
Drug Targets ◽  
Potential Drug ◽  
Challenges And Opportunities ◽  
Potential Drug Targets

scholarly journals In silico characterization and structural modeling of bacterial metalloprotease of family M4

2021 ◽  
Vol 19 (1) ◽  
Author(s):  
Rajnee Hasan ◽  
Md. Nazmul Haq Rony ◽  
Rasel Ahmed
Keyword(s):  
Drug Targets ◽  
Active Sites ◽  
Pathogenic Bacteria ◽  
Tertiary Structure ◽  
Transmembrane Helix ◽  
Confidence Score ◽  
Potential Drug ◽  
Protein Protein Interaction ◽  
Industrial Level ◽  
Potential Drug Targets

Abstract Background The M4 family of metalloproteases is comprised of a large number of zinc-containing metalloproteases. A large number of these enzymes are important virulence factors of pathogenic bacteria and therefore potential drug targets. Whereas some enzymes have potential for biotechnological applications, the M4 family of metalloproteases is known almost exclusively from bacteria. The aim of the study was to identify the structure and properties of M4 metalloprotease proteins. Results A total of 31 protein sequences of M4 metalloprotease retrieved from UniProt representing different species of bacteria have been characterized for various physiochemical properties. They were thermostable, hydrophillic protein of a molecular mass ranging from 38 to 66 KDa. Correlation on the basis of both enzymes and respective genes has also been studied by phylogenetic tree. B. cereus M4 metalloprotease (PDB ID: 1NPC) was selected as a representative species for secondary and tertiary structures among the M4 metalloprotease proteins. The secondary structure displaying 11 helices (H1-H11) is involved in 15 helix-helix interactions, while 4 β-sheet motifs composed of 15 β-strands in PDBsum. Possible disulfide bridges were absent in most of the cases. The tertiary structure of B. cereus M4 metalloprotease was validated by QMEAN4 and SAVES server (Ramachandran plot, verify 3D, and ERRAT) which proved the stability, reliability, and consistency of the tertiary structure of the protein. Functional analysis was done in terms of membrane protein topology, disease-causing region prediction, proteolytic cleavage sites prediction, and network generation. Transmembrane helix prediction showed absence of transmembrane helix in protein. Protein-protein interaction networks demonstrated that bacillolysin of B. cereus interacted with ten other proteins in a high confidence score. Five disorder regions were identified. Active sites analysis showed the zinc-binding residues—His-143, His-147, and Glu-167, with Glu-144 acting as the catalytic residues. Conclusion Moreover, this theoretical overview will help researchers to get a details idea about the protein structure and it may also help to design enzymes with desirable characteristics for exploiting them at industrial level or potential drug targets.

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