EVALUATION OF PHYSICOCHEMICAL AND BIOACTIVE TOXICITY FROM MANGO SEED AS A STUDY IN SEARCHING NEW DRUG FOR ACNE IN SILICO EVALUATION OF PHYSICOCHEMICAL AND BIOACTIVE TOXICITY FROM MANGO SEED AS A STUDY IN SEARCHING NEW DRUG FOR ACNE IN SILICO
Abstract
Azis Mawardi1, Rossa Martha Wulandari1, Thiya Fathiyatul Fauziah1, Nabilah Miftachul Khoiriyah2, Moch. Mustakim1, Vina Fitria Wulandari1, Nurul Jadid Mubarakati1
1Departemen Biologi, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Islam Malang, Jl MT Haryono 193, 65144 Jawa Timur Indonesia
2Departmen Agribisnis, Fakultas Pertanian, Universitas Islam Malang, Jl MT Haryono No.193, 65144, Jawa Timur Indonesia
*Corresponding author: nurul.jadid@unisma.ac.id
ABSTRACT
The objective of this study was to evaluated physicochemical and toxicity of bioactive compounds from mango seed with aldo-keto reductase family 1 receptor (PDB ID : 4DBS) and Catechol-O-Methyltransferase receptor (PDB ID : 3BWM). Identification of physicochemical’s characteristic refers to the Lipinski's rule, whereas toxicity analysis was used pkCSM Online Tool. The interaction of bioactive compounds with macromolecule was examined via a molecular-specific docking analysis. The results showed that the twelve compound’s test from mango seeds complied with Lipinski's rule with 83% according to the criteria for drug candidates. The ADME analysis also revealed that the Hydroxybenzoic acid did not violate any of the Lipinski's rule and had high gastrointestinal absorption. Generally, the toxicity and molecular docking analysis showed the compounds inhibited the cathecomaline macromolecule with a series of Quercetin>Quercitrin>Caffeic acid>Rutin. Therefore, the mango seed can be recommended for futher development as an acne drug candidate.
Keywords : acne, in silico anlysis, mango seed, Lipinski's rule, toxicity
The objective of this study was to evaluated physicochemical and toxicity of bioactive compounds from mango seed with aldo-keto reductase family 1 receptor (PDB ID : 4DBS) and Catechol-O-Methyltransferase receptor (PDB ID : 3BWM). Identification of physicochemical’s characteristic refers to the Lipinski's rule, whereas toxicity analysis was used pkCSM Online Tool. The interaction of bioactive compounds with macromolecule was examined via a molecular-specific docking analysis. The results showed that the twelve compound’s test from mango seeds complied with Lipinski's rule with 83% according to the criteria for drug candidates. The ADME analysis also revealed that the Hydroxybenzoic acid did not violate any of the Lipinski's rule and had high gastrointestinal absorption. Generally, the toxicity and molecular docking analysis showed the compounds inhibited the cathecomaline macromolecule with a series of Quercetin>Quercitrin>Caffeic acid>Rutin. Therefore, the mango seed can be recommended for futher development as an acne drug candidate.
Keywords : acne, in silico anlysis, mango seed, Lipinski's rule, toxicity
