IN SILICO ANALYSIS AND DOCKING STUDY OF THE ACTIVE PHYTO COMPOUNDS OF MORINGA OLEIFERA AGAINST MARBURG VIRUS VP35 PROTEIN

Objective: Marburg is a transmissible disease of the Filoviridae family. It infected a million people worldwide. Hence, an attempt was made to identify natural compounds from Moringa oleifera, having multiple medicinal values in Indian Ayurveda, to prevent the disease, using molecular docking, drug likeness prediction, absorption, distribution, metabolism, and excretion (ADME) analysis, and toxicity prediction. Methods: Marburg main protein was retrieved from the protein data bank database. The ligands with poor binding and molecules that can affect docking were removed and docking is done with the PyRx tool. ADME and drug-likeness analysis were done using Swiss-ADME and absorption, distribution, metabolism, excretion, and toxicity (ADMET) lab web server. Results: Ramachandran plot analysis shows the statistical distribution of the combinations of the backbone dihedral angles ϕ and ψ of the protein. Molecular docking studies show three compounds from M. oleifera have potential binding affinity to resist the main protein VP35 by preventing proteolytic cleavage, translation, and replication of the virus. ADMET profile and drug likeness and toxicity prediction showed that all three compounds Melanin, Diclazuril, and Tifentai were safe and possess drug-like properties. Conclusion: The present study suggests that Melanin, Diclazuril, and Tifentai have significant binding affinity and they could inhibit the main protein VP35 and also helps to manage the therapeutic strategies against Marburg Virus

A MOLECULAR DOCKING STUDY: TARGETING COVID-19 (SARS-COV-2) MAIN PROTEASE USING ACTIVE PHYTOCOMPOUNDS FROM TERMINALIA ARJUNA

Objective: COVID-19 is transmissible disease triggered by SARS-CoV-2 strain of coronavirus family. It infected a million of people worldwide. Hence, an attempt was made to identify natural compounds from Terminalia arjuna, having multiple medicinal values in Indian Ayurveda, to prevent the disease, using molecular docking, drug likeness prediction and ADME analysis. Methods: SARS-CoV-2 main protein was retrieved from the PDB database. The ligands with poor binding and molecules that can affect docking were removed and docking is done with PyRx tool. ADME and drug likeness analysis were done using Swiss-ADME and Admetlab web server. Results: Ramachandran plot analysis shows the statistical distribution of the combinations of the backbone dihedral angles ϕ and ψ of the protein. Molecular docking studies show five compounds from T. arjuna, which have potential binding affinity to resist the main protease Mpro by preventing proteolytic cleavage, translation, and replication of virus. ADMET profile and drug likeness prediction showed that, among these five compounds Triterpenoid and N-Desmethyl Sildenafil were safe and possess the drug-like properties. Conclusion: The present study suggests that Triterpenoid and N-Desmethyl Sildenafil have specific binding affinity and they could inhibit main protease Mpro and also helps to manage the therapeutic strategies against COVID-19

MOLECULAR DOCKING STUDY TO TREAT FAMILIAL HYPERCHOLESTEROLEMIA USING NATURAL PHYTOCOMPOUNDS FROM INDIAN PANICUM MILIACEUM

Objectives: Lipoprotein disorders like Familial Hypercholesterolemia are crucial from the clinical point of view. In atherogenesis and the associated risk of atherosclerotic cardiovascular disease, lipoproteins are crucial. Therefore, to treat the disease, naturally active phytocompounds from an Indian millet Panicum miliaceum were used for molecular docking study and drug-likeness prediction along with absorption, distribution, metabolism, excretion (ADME) analysis. Methods: Proprotein convertase subtilin/kexin type 9 (PCSK9) decreases low-density lipoprotein (LDL) cholesterol levels in vivo by forming a complex with an LDL Receptor disruptor, according to a 3D structure retrieved from protein data bank (PDB). Plant phytocompound names and their structures were obtained from Indian medicinal plant, phytochemistry and therapeutics database and PDB, respectively. Docking was performed using two different docking software – PyRx. Results: Molecular docking study and drug-likeness prediction were carried out with the help of various computer-aided drug-designing tools and techniques. Five phytocompounds from P. miliaceum show prominent binding affinity toward PCSK9-disruptor complex, namely Diosgenin, Yamogenin, Miliacin, Germanicol, and beta-Amyrin are observed to possess drug-like properties that were confirmed through ADMET and drug likeliness studies. Conclusion: According to the present research, it has been concluded that Diosgenin, Yamogenin, Miliacin, Germanicol, and beta-Amyrin show specific interactions with the PCSK9-disruptor complex

IN SILICO APPROACH TO IDENTIFY POTENTIAL ANTI-PSORIATIC COMPOUNDS FROM CURCUMA LONGA

Objectives: Psoriasis is a type of skin disease which is accompanied with over production of keratinocytes, itchiness, and scaly skin. In this study, an attempt was made to recognize naturally occurring phytocompounds from the plant Curcuma longa which can be helpful in treating psoriasis using molecular docking techniques. Methods: The protein associated to the mechanism of psoriasis was obtained from the protein data bank database, along with retrieving the phytocompounds from C. longa. The phytocompounds were docked with the protein using PyRx docking. Further, analysis was done using Swiss-absorption, distribution, metabolism, and excretion (ADME), ADME toxicity (ADMET) LAB 2.0, and ProTox webservers to evaluate the credibility of the best docked compounds. Results: Molecular docking study shows that two compounds, piperine and cyclocurcumin, have the potential to inhibit the protein interferon-gamma protein (IFNY), hindering the mechanism of psoriasis. Drug likeliness and ADMET properties also suggest that these two compounds exhibit potential drug like properties. Conclusion: The present study suggests that piperine and cyclocurcumin have significant binding affinity and they could inhibit the protein IFNY and also helps to manage the therapeutic strategies against psoriasis