Online ISSN: 2515-8260

Keywords : In silico


An integrated in silico approach to identify bioactive Phytochemicals in Bauhinia Variegata plant as potential lead candidates against SARS-CoV-2 transmission targets

Sunainy Ajrawat, Chhavi Thakur, Hemant Sood

European Journal of Molecular & Clinical Medicine, 2023, Volume 10, Issue 1, Pages 570-583

Bauhinia variegata, a medicinal plant commonly known as Kachnar, belongs to the Leguminosae family. It is primarily found in tropical and warm regions around the world. It is known for its high pharmacological and commercial significance due to the presence of terpenoids, flavanoids, tannins, steroids, reducing sugars and cardiac glycosides, which aid in the cure of number of diseases. This study carried out profiling of Phytochemicals of this medicinal plant by using several in silico computational methodologies against SARS-CoV-2 virus. The 3D structure of Phytochemicals and the three target sites of the SARS-CoV-2 were constructed using Swiss-Model server and pre-processed in BIOVIA Discovery Studio followed by molecular docking carried on with Autodock tools-1.5.6. The pharmacokinetic and toxicological properties of these compounds were assessed using the Swiss ADME and admetSAR web servers, respectively. The potential toxicities generated by these compounds, as well as the energies of molecule-target interactions, hydrogen bonding, and hydrophobic interactions, were determined and analyzed. According to the findings, Phytochemicals such as Beta-sitosterol, Lupeol, Ombuin, and Quercetin exhibited higher binding affinity than the two reference drugs Ivermectin and Lopinavir, taken as comparison in the study. According to the preliminary results, these bioactive compounds exhibit the most promising docking scores with the three target sites of Corona virus. Hence, they could be regarded as prospective  Phytochemicals found in Bauhinia variegata, potentially making this plant an active source of Phytochemicals required for the treatment of corona virus infections. Further experimental validation may necessitate the application of bioethics principles, laws, and regulations.

Cyperous Rotundus Active Compounds for Psoriasis Therapy with in Silico Analysis

Mardiana .; Muh Eko Irawanto; Ferry Arrochman; Primadhanty Bhadra; Adniana Nareswari; Halim PK; Nugrohoadji dharmawan; Endra Yustin; Prasetyadi M; Didik H. Utomo; Anggia N. Ramadhani; Ria Margiana

European Journal of Molecular & Clinical Medicine, 2020, Volume 7, Issue 6, Pages 1266-1272

The choice of therapy in mild to moderate level of psoriasis includes topical therapy. In silico is an analog computerized experiment which is similar to in vivo and in vitro biological experiment. Cyperus rotundus or nut grass has antipsoriatic activity so that it can be used as a topical herbal medicine in reducing psoriasis severity. The aim of this study was intended to evaluate the content of Cyperus rotundus using in silico analysis in psoriasis treatment. Active compound of extracted Cyperus rotundus is taken from the knapsack database. Simplified Molecular Input Line Entry System (SMILE) format is taken from the pubchem database. The predictions on skin barrier repair, immunosuppressors, anti-inflammatory and antipruritic agents are performed by using a pass server. The molecular mechanism of active compounds in the human body is taken from the search tool for interacting chemicals (STITCH) which is experimentally predicted; then it is computationally analyzed. Further pathway analysis uses cytoscape software. There are 21 active compounds on Cyperus rotundus. The potential of Cyperus rotundus as immunosuppressor, anti-inflammatory, and antipruritic is predicted to have activity that is examined computationally, but this has not been proven in laboratory experiment or has small potential. The highest potential of Cyperus rotundus bioactivity in improving skin barrier which has the most function is beta-selinene with an average value of probable to be active (Pa) 0.715 predicted to have high potential computationally and laboratory tests. Overall, Cyperus rotundus is a good option for psoriasis therapy in improving skin barrier function, immunosuppressors, anti-inflammatory and antipruritic because it has beneficial effectiveness in terms of the availability and safety.

Design, Synthesis, Biological And In Silico Evaluation Of Phenylene (Bis) Hydrazone Derivatives Against Osteosarcoma Cancer

Pilli Govindaiah; Rakesh Kumar; Praveen Kumar Guttula; Mukesh Kumar Gupta; Jaya Prakash M

European Journal of Molecular & Clinical Medicine, 2020, Volume 7, Issue 7, Pages 2617-2632

Three sets of differentphenylene-bis(hydrazone) derivatives namely,Gc, Gd and Ge,were designed, synthesized and evaluated for their molecular properties andin vitro anticancer activity against human osteosarcoma MG-63 cells. All compounds showed potent anticancer activity against the MG63 cells with IC50ranging from 18.27 to 21.68μM. Among three sets of compounds,Ge showed the most potent anticancer activity against osteosarcoma MG63 cells and was superior to standard anticancer reference drug,methotrexate (MTX). All compounds were characterized by spectroscopic studies (FT-IR, 1H NMR, and13C NMR). In silicomolecular properties and drug-like properties were predicted by using Osiris property explorer software. None of Gc and Ge set of compounds violated Lipinski’s boundaries thereby suggesting good oral bioavailability. All the synthesized compounds possessed good pharmacokinetic properties in terms of absorption, distribution, metabolism and toxicity (ADMET). However, the GdSeries compoundswere predicted to be capableof crossing BBB due to their high lipophilicity. The Gc and Ge series of compounds showed good pharmacokinetic parameters within the acceptable range. All the synthesized drugs were predicted to have better pharmacokinetic properties thanthe MTX reference drug.Taken together, our study suggests that Ge series derivatives may be considered as lead drug molecules for possible anticancer applications to be useful against osteosarcoma.