Conventional therapies have been useful in principle for the treatment of Multiple Myeloma; still... more Conventional therapies have been useful in principle for the treatment of Multiple Myeloma; still there is no proper cure for the disease. Towards this quest, we aimed to utilize the computational resources to find out novel targets and their drug molecules. We found out that semaphorin 3A (SEMA3A) has a role in the progression of the disease and the complications associated with the disease. Further investigations into the problem, we established that there is no experimental structure available for the protein in the available data sources. Hence, our work stems from the building of a homology model of the receptor using SWISSMODEL workspace. We performed the model validation to verify the obtained model through which the results gave us a strong confidence level of our model. Further we performed the primary & secondary prediction to provide more insights into the selected receptor. The results identified the receptor as stable in nature. Docking studies were performed for the receptor, taking the available market drugs for multiple Myeloma as ligands. We included herbal ligands which have been shown to be effective against the treatment of the disease in literature. We took 11 available FDA approved drugs and 7 herbal compounds for the purpose of molecular docking. Our results clearly revealed that the herbal drugs are better lead compounds for the treatment of the disease. They also have minimal side effects when administered. The herb, GYNOSAPONIN with maximum negative energy showed good binding energy (-423.51). This can be subjected to experimental validation.
Conventional therapies have been useful in principle for the treatment of Multiple Myeloma; still... more Conventional therapies have been useful in principle for the treatment of Multiple Myeloma; still there is no proper cure for the disease. Towards this quest, we aimed to utilize the computational resources to find out novel targets and their drug molecules. We found out that semaphorin 3A (SEMA3A) has a role in the progression of the disease and the complications associated with the disease. Further investigations into the problem, we established that there is no experimental structure available for the protein in the available data sources. Hence, our work stems from the building of a homology model of the receptor using SWISSMODEL workspace. We performed the model validation to verify the obtained model through which the results gave us a strong confidence level of our model. Further we performed the primary & secondary prediction to provide more insights into the selected receptor. The results identified the receptor as stable in nature. Docking studies were performed for the receptor, taking the available market drugs for multiple Myeloma as ligands. We included herbal ligands which have been shown to be effective against the treatment of the disease in literature. We took 11 available FDA approved drugs and 7 herbal compounds for the purpose of molecular docking. Our results clearly revealed that the herbal drugs are better lead compounds for the treatment of the disease. They also have minimal side effects when administered. The herb, GYNOSAPONIN with maximum negative energy showed good binding energy (-423.51). This can be subjected to experimental validation.
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