---
title: "In-silico identification of Ag85C inhibitors: Delamanid, Pretomanid, and three novel leads"
id: "biorxiv-21-in-silico-exploration-of-drug-leads-targeting-mycobacterial-ag85c"
canonical_url: "https://medichelpline.com/clinical-feed/biorxiv-21-in-silico-exploration-of-drug-leads-targeting-mycobacterial-ag85c"
content_type: "clinical_feed_article"
specialty: "Infectious Disease"
source_name: "bioRxiv (Biomedical Preprints)"
source_url: "https://www.biorxiv.org/content/10.64898/2026.09.26.754622v1?rss=1"
published_at: "2026-10-01T12:00:00.000Z"
evidence_level: "Verified Feed"
license: "CC-BY-NC-4.0 / Informational Use"
---
# In-silico identification of Ag85C inhibitors: Delamanid, Pretomanid, and three novel leads
## Provenance & Clinical Metadata
- **Canonical URL:** https://medichelpline.com/clinical-feed/biorxiv-21-in-silico-exploration-of-drug-leads-targeting-mycobacterial-ag85c
- **Specialty:** [Infectious Disease](https://medichelpline.com/clinical-feed/infectious-disease.md)
- **Primary Source:** bioRxiv (Biomedical Preprints)
- **Source URL:** [Original Journal Publication](https://www.biorxiv.org/content/10.64898/2026.09.26.754622v1?rss=1)
- **Published At:** 2026-10-01T12:00:00.000Z
- **Evidence Rating:** Verified Feed
## Executive GIST (TL;DR)
- The study used a computational pipeline—primary molecular docking, pharmacophore modeling, and ADME/pharmacokinetics analysis—to identify candidate inhibitors of the mycobacterial enzyme **Ag85C**. - In primary docking screens, the nitroimidazole drugs **Delamanid** and **Pretomanid** emerged as top hits, showing strong predicted binding affinities and interactions with key active-site residues. - A pharmacophore model was built to capture essential binding features; this model was applied to a library of **4,254** antituberculotic compounds to prioritize molecules with the required spatial and chemical features. - Screening with the pharmacophore returned three promising candidates: **F0314-0040**, **F0398-0505**, and **F0349-2716**, which showed high binding affinities in subsequent major docking studies. - ADME and pharmacokinetics analyses indicated favorable **drug-likeness** and absorption profiles for the prioritized compounds, supporting their potential as antituberculotic agents. - The authors emphasize the value of integrating docking, pharmacophore modeling, and ADME assessment as a rational, computational approach to early-stage antitubercular drug discovery. - This work is a preprint and has not been peer reviewed; specific quantitative docking scores, exact interaction residues, and detailed ADME parameter values were not reported in the abstract and would require consulting the full preprint for complete data.
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Anuradha, Dr.Chitta Suresh kumar doi: https://doi.org/10.64898/2026.09.26.754622 This article is a preprint and has not been certified by peer review [[what does this mean?](https://www.biorxiv.org/about/FAQ#unrefereed)]. Katewad Raghavendra Singh Sri Krishnadevaraya University * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Katewad%2BRaghavendra%2BSingh%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Singh%20KR&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3AKatewad%2BRaghavendra%2BSingh%2B) * [ORCID record for Katewad Raghavendra Singh](http://orcid.org/0009-0007-2290-7112 "Open in new tab") Dr. C.M. Anuradha Sri Krishnadevaraya University * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Dr.%2BC.M.%2BAnuradha%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Anuradha%20DC&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3ADr.%2BC.M.%2BAnuradha%2B) * For correspondence: anuradha.priyanka@gmail.com Dr.Chitta Suresh kumar Sri Krishnadevaraya University * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Dr.Chitta%2BSuresh%2Bkumar%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Suresh%20kumar%20D&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3ADr.Chitta%2BSuresh%2Bkumar%2B) * [Abstract](https://www.biorxiv.org/content/10.64898/2026.09.26.754622v1)[](https://www.biorxiv.org/panels_ajax_tab/biorxiv_tab_art/node:5833471/1) * [Info/History](https://www.biorxiv.org/content/10.64898/2026.09.26.754622v1.article-info)[](https://www.biorxiv.org/panels_ajax_tab/biorxiv_tab_info/node:5833471/1) * [Metrics](https://www.biorxiv.org/content/10.64898/2026.09.26.754622v1.article-metrics)[](https://www.biorxiv.org/panels_ajax_tab/article_tab_metrics/node:5833471/1) * [Supplementary material](https://www.biorxiv.org/content/10.64898/2026.09.26.754622v1.supplementary-material)[](https://www.biorxiv.org/panels_ajax_tab/biorxiv_tab_data/node:5833471/1) * [ Preview PDF](https://www.biorxiv.org/content/10.64898/2026.09.26.754622v1.full.pdf+html)[](https://www.biorxiv.org/panels_ajax_tab/biorxiv_tab_pdf/node:5833471/1) ![Loading](https://www.biorxiv.org/sites/all/modules/contrib/panels_ajax_tab/images/loading.gif) ## Abstract This study aims to identify potential inhibitors of the Ag85C enzyme from Mycobacterium tuberculosis through primary docking, pharmacophore modelling, and ADME/pharmacokinetics analysis. Delamanid and Pretomanid emerged as the top hits in primary docking, demonstrating strong binding affinities and interactions with key active site residues. A robust pharmacophore model was developed, identifying essential features for binding and used to screen 4254 antituberculotic compounds, yielding three promising candidates: F0314-0040, F0398-0505, and F0349-2716. These compounds exhibited high binding affinities in major docking studies. ADME and pharmacokinetics analysis revealed favorable Drug likeness and absorption profiles, supporting their potential as effective antituberculotic agents. The integration of computational methods provided a comprehensive approach for rational drug design. ### Competing Interest Statement The authors have declared no competing interest. Copyright The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. All rights reserved. No reuse allowed without permission. bioRxiv and medRxiv thank the following for their generous financial support: > The Chan Zuckerberg Initiative, Cold Spring Harbor Laboratory, the Sergey Brin Family Foundation, California Institute of Technology, Centre National de la Recherche Scientifique, Fred Hutchinson Cancer Center, Imperial College London, Massachusetts Institute of Technology, Stanford University, The University of Edinburgh, University of Washington, and Vrije Universiteit Amsterdam. [Donate to openRxiv ](https://www.zeffy.com/en-US/donation-form/donate-to-make-a-difference-10981) [ Back to top](https://www.biorxiv.org/content/10.64898/2026.09.26.754622v1?rss=1#page) [ Previous](https://www.biorxiv.org/content/10.64898/2026.09.30.755081v1 "RecBCD Prevents Bacterial Autoimmunity by Clearing Self-DNA Ends Produced During Replication Termination") Posted October 01, 2026. [ Download PDF](https://www.biorxiv.org/content/10.64898/2026.09.26.754622v1.full.pdf) Print/Save Options [Download PDF](https://www.biorxiv.org/content/biorxiv/early/2026/10/01/2026.09.26.754622.full.pdf)Full Text & In-line FiguresXML [More Info](https://www.biorxiv.org/about/FAQ#PrintOptions "More Information on Print/Save Options") [Supplementary Material ](https://www.biorxiv.org/content/10.64898/2026.09.26.754622v1.supplementary-material) [ Email](https://www.biorxiv.org/ "Email this Article") [ Share](https://www.biorxiv.org/) In-silico Exploration of Drug Leads Targeting Mycobacterial Ag85C Katewad Raghavendra Singh, Dr. C.M. Anuradha, Dr.Chitta Suresh kumar bioRxiv 2026.09.26.754622; doi: https://doi.org/10.64898/2026.09.26.754622 This article is a preprint and has not been certified by peer review [[what does this mean?](https://www.biorxiv.org/about/FAQ#unrefereed)]. 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