Abstract

P. Sesha Charan* and Priyanka Narad

ABSTRACT

Semenogelin 1 plays an important role in the formation of gel matrix that encapsulates spermatozoa. Due to several reasons the protein may form amyloid which is an abnormal fibrous, extracellular, proteinaceous deposit. This leads to pre mature ejaculation, senile seminal vesicle amyloidosis etc. There is no cure for this problem and also the conventional treatment includes high dose chemotherapy. So towards this quest, we aimed to find out novel targets and drug molecules for this disease through computational approaches. Through literature search we came to know that semenogelin 1 acts as a precursor for amyloid formation. Further investigation into the problem revealed that there is no experimental 3D structure available for this protein in protein structural databases. Hence our work stems with the building of a homology model of the receptor using SWISSMODEL. The model was validated using different servers and found to be of good quality. This predicted 3D structure was used as a receptor in docking studies with markets drugs taken as ligands. We also included natural herbal compounds as ligands as they were known to be effective against amyloidosis. We took FDA approved drugs and natural compounds for molecular docking. Our results clearly showed that herbal compounds are better than chemical drugs for the treatment of SSVA. The herb, HOPS EXTRACT showed good binding energy with semenogelin 1 with maximum negative energy. This can be subjected to experimental validation. Structural and functional analysis showed that the protein is localised in the nucleus and it has 1 cysteine residue. It also has an amidation, phosphorylation and myristoylation site.