Acute intermittent porphyria (AIP) is a rare autosomal dominant hepatic porphyria due to deficiency of hydroxymethylbilane synthase (HMBS), also known as porphobilinogen deaminase leading to accumulation of porphyrin precursors. The current work focuses on structure based drug designing against potential targets of porphyria disease. The advanced software tools and database are used to perform molecular modeling and drug docking studies. Disease caused gene (HMBS) sequence for porphyria was retrived from National Centre for Biotechnology Information in FASTA Format. Tertiary structure prediction was performed using an automated knowledge based homology modeling server PHYRE and viewed through Discovery studio. Functional and Domain analysis were carried out through using Helix-turn-Helix server. Patch Dock Server was used to analyze the docking mechanisms of the Hematin and HMBS protein and designed ligand molecules. The results obtained from the investigation would have a scope for drug designing in the future.