scholarly journals Isolation, Characterisation and In Silico Toxicity Evaluations of Thiocarbamates, Isothiocyanates, Nitrile, Glucosinolate and Lipids from Moringa oleifera Lam. Seed

2019 ◽  
pp. 235-244
Author(s):  
Atolani Atolani ◽  
Olorundare O.E ◽  
Banerjee Priyanka ◽  
Osin O ◽  
Preissner R ◽  
...  
Keyword(s):  
In Silico ◽  
Moringa Oleifera ◽  
In Silico Toxicity ◽  
Moringa Oleifera Lam

scholarly journals PREDIÇÃO FÍSICO-QUÍMICA, MODELAGEM E ANÁLISE DO MECANISMO DE INTERAÇÃO DA QUITINASE Mo-chi1 [Moringa oleifera, LAM.], COM POLI-β-(1-4)-N-ACETIL-D-GLUCOSAMINE: UMA ABORDAGEM in silico

2018 ◽  
Vol 5 (1) ◽  
pp. 111-120
Author(s):  
Lara Cristhian Costa Bezerra ◽  
Evaristo Wagner Alves de Queiroz ◽  
José Ednésio da Cruz Freire
Keyword(s):  
In Silico ◽  
Moringa Oleifera ◽  
Plant Genome ◽  
Autodock Vina ◽  
Genome Database ◽  
Chinese Herbal ◽  
Α Helix ◽  
Herbal Plant ◽  
Moringa Oleifera Lam

Quitinases são enzimas capazes de hidrolisar ligações β-(1,4) entre os resíduos de N-acetil-β-D-glucosamina (GlcNAc), presente em diversos organismos.  Elucidar as propriedades físico-químicas da Mo-chi1 identificada na planta Moringa oleifera empregando ferramentas in silico.  Após busca no Chinese Herbal Plant Genome Database, a sequência (ID: 10006495) foi analisada quanto ao peptídeo sinal, propriedades físico-químicas, pontes de sulfeto, domínios, estruturas secundárias, modelagem. O modo de interação entre Mo-chi1 e quitina foi predito com o programa AutoDock Vina.  A Mo-chi1 possui peptídeo sinal com 19 aminoácidos de comprimento (clivado: Ala19 e Ile20), formando polipeptídio maduro de 379 resíduos. A madura possui Mr = 39,56 kDa, pI = 5.44, II = 35.61 e GRAVY = -0.135. Possui uma ponte de sulfeto (5Cys-Cys398). Pertencer à família das GH18 com E-value de 7.43e-153 (CDD) e de 2.3e-90 (SMART). Detém predominância de β-folha (16,85–37%), seguidas de α-Helix (23,3–30,34%) e alças (39,5–52,81%). O estudo de docking molecular mostrou energia favorável a interação entre Mo-chi1 e GlcNAc com E-valor =  -5.9 kcal.mol-1. Embora a Mo-chi1 tenha apresentado propriedades físico-químicas semelhantes a outras quitinases GH18, são necessários estudos mais refinados a fim de identificar seu real potencial.

Inhibition of Echis ocellatus venom metalloprotease by flavonoid-rich ethyl acetate sub-fraction of Moringa oleifera (Lam.) leaves: in vitro and in silico approaches

Toxin Reviews ◽  
2021 ◽  
pp. 1-11
Author(s):  
Akindele Oluwatosin Adeyi ◽  
Kaosarat Keji Mustapha ◽  
Babafemi Siji Ajisebiola ◽  
Olubisi Esther Adeyi ◽  
Damilohun Samuel Metibemu ◽  
...  
Keyword(s):  
Ethyl Acetate ◽  
In Silico ◽  
Moringa Oleifera ◽  
Moringa Oleifera Lam

scholarly journals ISOLATION, CHARACTERIZATIONS, ANTI-CANCER, CYTOTOXICITY, IN SILICO TOXICITY, AND ANTIMICROBIAL EVALUATIONS OF MORINGA OLEIFERA SEED PROTEIN

2021 ◽  
Vol 18 (38) ◽  
pp. 214-223
Author(s):  
Olubunmi ATOLANI ◽  
Olufunke Esan OLORUNDARE ◽  
Priyanka BANERJEE ◽  
Oluyomi Stephen ADEYEMI ◽  
Robert PREISSNER
Keyword(s):  
Mass Spectrometry ◽  
Cell Lines ◽  
In Silico ◽  
Moringa Oleifera ◽  
Seed Protein ◽  
Food Sources ◽  
Breast Cancer Cell Lines ◽  
Ionization Mass ◽  
In Silico Toxicity ◽  
Moringa Oleifera Seed

Background: Moringa oleifera seed, which is widely utilized as an affordable source of domestic water treatment, is also reputable for its various pharmacological applications globally. Aim: This study evaluates the toxicity and pharmacological potentials of Moringa oleifera seed protein while establishing the chemical profile. Method: Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) and liquid chromatography coupled with electrospray ionization mass spectrometry (LC-ESI-MS/MS) were used to analyze the protein/peptide content of the purified protein. The protein was also investigated for in vitro anticancer potential on Hela and MDA-MB-231 cell lines, cytotoxic on 3T3 cell line, and toxicity to brine shrimps. In addition, the antimicrobial action of the protein (polypeptide) was evaluated. Results and Discussion: The MALDI-MS revealed three protein moieties with values of 3.4, 4.6, and 6.9 kDa. On the other hand, LC-ESIMS/MS analysis revealed dipeptides and tripeptides, which include serinylarginine, leucylproline, leucylmethionyl-glycine, isoleucyl-glycyl-methinine, glycyl-arginyl-aspartic acid, isoleucyl-glutamyl-methionine, diphenylalanine, asparaginyl-aspartyl-histidine, seryl-tyrosyl-tyrosine, phenylalanyl-asparaginyl-tyrosine, and propanolyl-trytophanyl-glycine. The seed protein exhibited extremely low toxicity on both 3T3 and MDA-MB-231 breast cancer cell lines, while the standards, doxorubicin, and cycloheximide had IC50 = 0.5 ± 0.07 and 0.8 ± 0.10 μg/mL, respectively. Further, the protein showed no antibacterial or antifungal activity against all tested organisms. The protein also exhibited no lethality against brine shrimp. The in-silico toxicity results indicated that the peptides are not immunotoxic, carcinogenic, or mutagenic as most belonged to the tox class V except serylarginine predicted for tox class IV (harmful if swallowed). Hence, the intake of the protein remnant in water could be within the tolerable limit. Conclusion: The results obtained suggested that the protein content of the Moringa oleifera seed is non-cytotoxic. The result further validates the safety potential of the defatted and debittered seed material used as potential food sources for both humans and animals.

Anti-bacterial efficacy of bio-fabricated silver nanoparticles of aerial part of Moringa oleifera lam: Rapid green synthesis, In-Vitro and In-Silico screening

2021 ◽  
pp. 102229
Author(s):  
Netra Prasad Neupane ◽  
Amit Kumar Kushwaha ◽  
Abhishek Kumar Karn ◽  
Habibullah Khalilullah ◽  
Mohd Masih Uzzaman Khan ◽  
...  
Keyword(s):  
Silver Nanoparticles ◽  
Green Synthesis ◽  
In Silico ◽  
Aerial Part ◽  
Moringa Oleifera ◽  
In Silico Screening ◽  
Moringa Oleifera Lam

In silico ADME, Bioactivity and Toxicity Parameters Calculation of Some Selected Anti-Tubercular Drugs

2016 ◽  
Vol 6 (6) ◽  
pp. 77 ◽  
Author(s):  
Shashank Shekhar Mishra ◽  
Chandra Shekhar Sharma ◽  
Hemendra Pratap Singh ◽  
Harshda Pandiya ◽  
Neeraj Kumar
Keyword(s):  
Antibiotic Resistance ◽  
In Silico ◽  
Bacillus Calmette Guerin ◽  
Computational Investigation ◽  
Pharmacological Profile ◽  
In Silico Toxicity ◽  
Is Development ◽  
Potent Drug ◽  
Minimal Resistance ◽  
Parameters Calculation

Tuberculosis, one of the most frequent infectious diseases, is caused by a mycobacterium tuberculosis bacteria and it infects several hundred million people each year, results in several million deaths annually. Because there is development of antibiotic resistance, the disease becomes incurable. So, in the absence of effective and potent drug with minimal resistance problems, the mortality rate increases annually. In this computational investigation, we performed In-silico ADME, bioactivity and toxicity parameters calculation of some selected anti-tuberculosis agents. To design a new molecule having good pharmacological profile, this study will provide the lead information.Key Words: Tuberculosis (TB), Bacillus Calmette-Guerin vaccine, TPSA, In Silico toxicity

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