TY - GEN
T1 - In silico studies of natural compounds of Centella Asiatica as anti-aging and wound healing agents
AU - Khotimah, Husnul
AU - Setiawan, Andri
AU - Rita, Cut Ida
AU - Mardiyah, Mardiyah
AU - Ali, Ahmed
AU - Sukatman, Merkuri Puspasari
AU - Retnaningtyas, Ekowati
AU - Ismail, Dina D.S.Lestari
AU - Widasmara, Dhelya
AU - Nurseta, Tatit
AU - Sujuti, Hidayat
N1 - Publisher Copyright:
© 2021 Author(s).
PY - 2021/5/25
Y1 - 2021/5/25
N2 - Molecular docking is a bioinformatics tool used to study and analyze ligand-receptor interactions. Centella asiatica (CA) is known as an herbal medicine for many diseases. Madecassic acid, madecassoside, asiatic acid, and asiaticoside are compounded from CA potentially as antiaging and wound healing agents. This study aimed to evaluate the potential of CA for anti-aging and wound healing through molecular docking. The docking was carried out on proteins associated with the antioxidant, collagen degradation pathway, and inflammatory processes. The molecular docking study used Glide, ADME/T using QikProp, and binding free energy calculations employed Prime/MM-GBSA module and Schrodinger suite 2020-2. The molecular docking and MM-GBSA showed specific interactions and high affinity within the binding pocket of the ligand. The in silico ADME/T properties were predicted that the compounds may follow the criteria for oral and topical active drugs. The theoretical calculation derived from ADME/T and molecular docking provided in-depth information into the structural basis, specific bonding, and nonbonding interactions governing the inhibition of antioxidant, collagen degradation pathway, and inflammatory processes. Taken together, these findings provide a basis for the recommendation of compounds from CA as high-affinity ligands and drug candidates for anti-aging and wound healing.
AB - Molecular docking is a bioinformatics tool used to study and analyze ligand-receptor interactions. Centella asiatica (CA) is known as an herbal medicine for many diseases. Madecassic acid, madecassoside, asiatic acid, and asiaticoside are compounded from CA potentially as antiaging and wound healing agents. This study aimed to evaluate the potential of CA for anti-aging and wound healing through molecular docking. The docking was carried out on proteins associated with the antioxidant, collagen degradation pathway, and inflammatory processes. The molecular docking study used Glide, ADME/T using QikProp, and binding free energy calculations employed Prime/MM-GBSA module and Schrodinger suite 2020-2. The molecular docking and MM-GBSA showed specific interactions and high affinity within the binding pocket of the ligand. The in silico ADME/T properties were predicted that the compounds may follow the criteria for oral and topical active drugs. The theoretical calculation derived from ADME/T and molecular docking provided in-depth information into the structural basis, specific bonding, and nonbonding interactions governing the inhibition of antioxidant, collagen degradation pathway, and inflammatory processes. Taken together, these findings provide a basis for the recommendation of compounds from CA as high-affinity ligands and drug candidates for anti-aging and wound healing.
UR - https://www.scopus.com/pages/publications/85107269824
U2 - 10.1063/5.0053016
DO - 10.1063/5.0053016
M3 - Conference contribution
AN - SCOPUS:85107269824
T3 - AIP Conference Proceedings
BT - International Conference on Life Sciences and Technology, ICoLiST 2020
A2 - Taufiq, Ahmad
A2 - Susanto, Hendra
A2 - Nur, Hadi
A2 - Aziz, Muhammad
A2 - Suksuwan, Acharee
A2 - Ng, Chen Siang
A2 - Jemon, Khairunadwa Binti
A2 - Amin, Mohamad
A2 - Diantoro, Markus
A2 - Mufti, Nandang
A2 - Malek, Nik Ahmad Nizam Nik
A2 - Wang, I. Ching
A2 - Sunaryono, null
A2 - Zubaidah, Siti
A2 - Aulanni'am, null
A2 - Wibowo, Indra
A2 - Handaya, Adeodatus Yuda
PB - American Institute of Physics Inc.
T2 - 3rd International Conference on Life Sciences and Technology, ICoLiST 2020
Y2 - 29 September 2020
ER -