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All Journal Pharmacy Reports Scientific Nexus
Sarmoko
Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung 35365, Indonesia
Astronomy Biochemistry, Genetics & Molecular Biology Chemistry Earth & Planetary Sciences Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology

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Bioinformatics and molecular docking analysis to identify therapeutic targets of andrographolide in cervical squamous cell carcinoma Raymond Devara; Sarmoko; Muhammad Salman Fareza
Scientific Nexus Vol. 1 No. 1 (2025): Scientific Nexus
Publisher : Fakultas Sains Institut Teknologi Sumatera

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35472/scinexus.2280

Abstract

Background: Cervical cancer is Indonesia’s second leading cause of cancer, predominantly squamous cell carcinoma. Andrographolide, a natural anticancer compound from Andrographis paniculata, can be evaluated in silico for its therapeutic target in this cancer. Objective: To identify andrographolide’s therapeutic target in squamous cell carcinoma of the cervix. Methods: Bioinformatics analysis intersected genes dysregulated in cancer with genes regulated by andrographolide. Potential therapeutic target genes were analyzed for cancer relevance, and the most probable targets were docked with andrographolide. Results: Eighty-three potential therapeutic target genes were identified; gene ontology and KEGG pathway analysis confirmed their cancer relevance. Three targets, MAPK3, MMP9, and JAK2, were selected for docking. Binding energies (kcal/mol) between andrographolide and MAPK3, MMP9, and JAK2 were -9.954, -9.470, and -8.482, respectively, comparable to their positive controls (-10.050, -9.459, and -9.422). Andrographolide interacted with key residues including Ile48/Tyr53 (MAPK3), His230/His236/Pro246/Met247 (MMP9), and Leu983 (JAK2). Conclusion: MAPK3, MMP9, and JAK2 are potential therapeutic targets for andrographolide in treating squamous cell carcinoma of the cervix.
Optimizing a vaseline–lanolin ointment base for Momordica charantia extract using a simplex lattice design Muh Fajar Fauzi; Sarmoko; Tantri Liris Nareswari; Ahmad Bayu Satriawan; Nisa Yulianti Suprahman; Evi Kurniawaty
Pharmacy Reports Vol. 6 No. 1 (2026): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.126

Abstract

Topical delivery of Momordica charantia (bitter melon) extract is a promising approach for anti-inflammatory and antioxidant therapy, yet the performance of the dosage form depends strongly on the composition of the formulation base. This study aimed to optimize a two-component vaseline–lanolin ointment base for M. charantia extract using a simplex lattice mixture design. Five blends spanning the binary mixture space were prepared and characterized for viscosity, spreadability, adhesiveness, and pH. Polynomial mixture models were fitted to each response, model adequacy was assessed by analysis of variance and lack-of-fit testing, and a multi-response Derringer desirability function was applied to locate a compromise optimum, which was then verified experimentally. Increasing the lanolin proportion generally increased viscosity and adhesiveness but reduced spreadability, whereas higher vaseline fractions improved spreadability while maintaining pH within a skin-compatible range. The models showed good fit and predictive utility, and the selected blend (vaseline:lanolin = 70:30) met all predefined physical criteria, with observed responses showing no significant difference from predicted values. In conclusion, simplex lattice optimization efficiently guided the vaseline–lanolin ratio toward a base with favorable rheological properties, providing a useful and reproducible platform for incorporating M. charantia extract in future efficacy and stability studies.
Potential of cocoa (Theobroma cacao) shell for diabetic neuropathy targeting transient receptor potential canonical (TRPC): an in silico study Maryo Adjie Pangestu; Sarmoko; I Gede Raditya Purwanata; Titah Zusela
Pharmacy Reports Vol. 2 No. 3 (2022): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.80

Abstract

Diabetic neuropathy, a painful complication of diabetes mellitus, may potentially be treated with compounds found in cocoa pods. This study investigates the interactions of various flavonoids (catechin, epicatechin, quercetin, luteolin, apigenin, naringenin, and procyanidin) contained in the cocoa pod to the Canonical Transient Receptor Potential (TRPC6) receptor. Molecular docking, facilitated by Autodock software, was employed to predict the binding affinities of these compounds to TRPC6. This involved preparing the molecular structures of the flavonoids and the TRPC6 protein for simulation. The simulation provided insights into the binding efficiencies and interaction energies between the flavonoids and TRPC6. The findings indicate that procyanidin and quercetin exhibit the highest binding energies, at -7.15 kcal/mol and -6.37 kcal/mol, respectively. Procyanidin interacts with the amino acid residues Ala508, Arg609, Arg758, Asn765, Asp530, Glu512, His446, and Met505, while quercetin binds to Arg758, Asp530, Glu512, and Glu524. These results highlight the potential of quercetin and procyanidin as candidates for the development of TRPC6-targeted treatments for diabetic neuropathy. This study lays the groundwork for the creation of new, effective, and safe diabetic neuropathy medications.
In silico screening of cucurbitacin variants identifies 11-deoxycucurbitacin I as a candidate ligand for the NACHT domain of NLRP3 Sarmoko; Ahmad Zammi Autadan Hakim; Nisa Yulianti Suprahman; Refsya Azanti Putri; Muhammad Yogi Saputra; Tantri Liris Nareswari; Manami Toriyama
Pharmacy Reports Vol. 6 No. 2 (2026): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.125

Abstract

Chronic inflammation contributes to a wide range of diseases, driving the need for novel anti-inflammatory agents with minimal side effects. The NACHT domain of NLRP3 mediates ATP-dependent inflammasome assembly and represents a validated target for anti-inflammatory therapy. This study aimed to predict and compare the binding interactions of twenty-two cucurbitacin variants against the NACHT domain using molecular docking, following geometry optimization with Density Functional Theory (B3LYP/6-31G(d)). Docking validation reproduced the native ligand pose with an RMSD of 0.87 angstrom. Among all variants tested, 11-deoxycucurbitacin I showed the most favorable predicted binding energy (-7.38 kcal/mol), sharing several interacting residues with the native ligand RM5, including Ala227, Ala228, Pro352, Ile411, Phe575, and Met661, although its predicted affinity remained weaker than that of RM5 (-10.35 kcal/mol). These shared contacts suggest that 11-deoxycucurbitacin I may engage a similar region of the NACHT inhibitor-binding pocket as RM5. In conclusion, 11-deoxycucurbitacin I is identified as the most favorable predicted binder among the cucurbitacin variants tested toward the NACHT domain, representing a candidate warranting further experimental validation.
Co-Authors Ahmad Zammi Autadan Hakim Evi Kurniawaty I Gede Raditya Purwanata Manami Toriyama Maryo Adjie Pangestu Muh. Fajar Fauzi Muhammad Salman Fareza Muhammad Yogi Saputra Nisa Yulianti Suprahman Raymond Devara Refsya Azanti Putri Satriawan, Ahmad Bayu Tantri Liris Nareswari Titah Zusela