scholarly journals In Silico Molecular Docking on Bioactive Compounds from Indian Medicinal Plants against Type 2 Diabetic Target Proteins: A Computational Approach

2021 ◽  
Vol 83 (6) ◽  
Author(s):  
L. Thamaraiselvi ◽  
T. Selvankumar ◽  
E. G. Wesely ◽  
V. K. Nathan
Keyword(s):  
Molecular Docking ◽  
Medicinal Plants ◽  
Bioactive Compounds ◽  
In Silico ◽  
Computational Approach ◽  
Target Proteins ◽  
In Silico Molecular Docking ◽  
Type 2 Diabetic ◽  
Indian Medicinal Plants

scholarly journals GC–MS analysis of phytoconstituents from Amomum nilgiricum and molecular docking interactions of bioactive serverogenin acetate with target proteins

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Narasimhamurthy Konappa ◽  
Arakere C. Udayashankar ◽  
Soumya Krishnamurthy ◽  
Chamanalli Kyathegowda Pradeep ◽  
Srinivas Chowdappa ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Ethyl Acetate ◽  
Plant Species ◽  
In Silico ◽  
Leaf Extract ◽  
Target Proteins ◽  
Methanol Extracts ◽  
Phytochemical Compounds ◽  
Phytochemical Constituents ◽  
In Silico Molecular Docking

Abstract Amomum nilgiricum is one of the plant species reported from Western Ghats of India, belonging to the family Zingiberaceae, with ethno-botanical values, and is well-known for their ethno medicinal applications. In the present investigation, ethyl acetate and methanol extracts of A. nilgiricum were analyzed by Fourier transform infrared spectrometer (FTIR) and gas chromatography-mass spectrometry (GC–MS) to identify the important functional groups and phytochemical constituents. The FTIR spectra revealed the occurrence of functional characteristic peaks of aromatic amines, carboxylic acids, ketones, phenols and alkyl halides group from leaf and rhizome extracts. The GC–MS analysis of ethyl acetate and methanol extracts from leaves, and methanol extract from rhizomes of A. nilgiricum detected the presence of 25 phytochemical compounds. Further, the leaf and rhizome extracts of A. nilgiricum showed remarkable antibacterial and antifungal activities at 100 mg/mL. The results of DPPH and ferric reducing antioxidant power assay recorded maximum antioxidant activity in A. nilgiricum methanolic leaf extract. While, ethyl acetate leaf extract exhibited maximum α-amylase inhibition activity, followed by methanolic leaf extract exhibiting aldose reductase inhibition. Subsequently, these 25 identified compounds were analyzed for their bioactivity through in silico molecular docking studies. Results revealed that among the phytochemical compounds identified, serverogenin acetate might have maximum antibacterial, antifungal, antiviral, antioxidant and antidiabetic properties followed by 2,4-dimethyl-1,3-dioxane and (1,3-13C2)propanedioic acid. To our best knowledge, this is the first description on the phytochemical constituents of the leaves and rhizomes of A. nilgiricum, which show pharmacological significance, as there has been no literature available yet on GC–MS and phytochemical studies of this plant species. The in silico molecular docking of serverogenin acetate was also performed to confirm its broad spectrum activities based on the binding interactions with the antibacterial, antifungal, antiviral, antioxidant and antidiabetic target proteins. The results of the present study will create a way for the invention of herbal medicines for several ailments by using A. nilgiricum plants, which may lead to the development of novel drugs.

scholarly journals In Silico Approach of Potential Phytochemical Inhibitor from Moringa oleifera, Cocos nucifera, Allium cepa, Psidium guajava, and Eucalyptus globulus for the treatment of COVID-19 by Molecular Docking

2020 ◽  
Author(s):  
Ika Nur Fitriani ◽  
Wiji Utami ◽  
Adi Tiara Zikri ◽  
Pugoh Santoso
Keyword(s):  
Molecular Docking ◽  
Medicinal Plants ◽  
Oleanolic Acid ◽  
Allium Cepa ◽  
Bioactive Compounds ◽  
In Silico ◽  
Eucalyptus Globulus ◽  
Moringa Oleifera ◽  
Cocos Nucifera ◽  
Psidium Guajava

Abstract Background Coronavirus disease 2019 (COVID-19) is caused by infection with severe acute respiratory syndrome coronavirus 2. COVID-19 has devastating effects on people in all countries and getting worse. We aim to investigate an in-silico docking analysis of phytochemical compounds from medicinal plants that used to combat inhibition of the COVID-19 pathway. There are several phytochemicals in medicinal plants, however, the mechanism of bioactive compounds remains unclear. These results are obtained from in silico research provide further information to support the inhibition of several phytochemicals. Methods Molecular docking used to determine the best potential COVID-19 M pro inhibitor from several bioactive compounds in Moringa oleifera, Allium cepa, Cocos nucifera, Psidium guajava, and Eucalyptus globulus. Molecular docking was conducted and scored by comparison with standard drugs remdesivir. ADME properties of selected ligands were evaluated using the Lipinski Rule. The interaction mechanism of the most recommended compound predicted using the STITCH database. Results There was no recommended compound in Moringa oleifera as a potential inhibitor for COVID-19. Oleanolic acid in Allium cepa, α-tocotrienol in Cocos nucifera, asiatic acid in Psidium guajava and culinoside in Eucalyptus globulus were the most recommended compound in each medicinal plant. Oleanolic acid was reported to exhibit anti-COVID-19 activity with binding energy was − 9.20 kcal/mol. This score was better than remdesivir as standard drug. Oleanolic acid interacted through the hydrogen bond with HIS41, THR25, CYS44, GLU166. Oleanolic acid binding with CASP-3, CASP-9, and XIAP signaling pathway. Conclusions Oleanolic acid in Allium cepa found as a potential inhibitor of COVID-19 M-pro that should be examined in future studies. These results suggest that oleanolic acid may be useful in COVID-19 treatment.

scholarly journals Metabolomics-based profiling with chemometric approach to identify bioactive compounds in Salacca zalacca fruits extracts and in silico molecular docking

2021 ◽  
Vol 14 (4) ◽  
pp. 103038
Author(s):  
Mohammed S.M. Saleh ◽  
Mohammad Jamshed Siddiqui ◽  
Hussah Abdullah Alshwyeh ◽  
Nabil Ali Al-Mekhlafi ◽  
Ahmed Mediani ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Bioactive Compounds ◽  
In Silico ◽  
Chemometric Approach ◽  
In Silico Molecular Docking
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