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Docking-Guided Design and Biological Evaluation of a Lead Convolvine-Based Acetylcholinesterase Inhibitor for Alzheimer's Disease
Dange¹ RT, Jadhav² SB, rupali RAj.. Research Square, 2026-10-01
Topic: Drug trials: efficacy and safety
Alzheimer's disease (AD) is a progressive neurodegenerative condition marked by cognitive decline, memory loss, and cholinergic dysfunction [1]. Acetylcholinesterase (AChE) inhibition is still a crucial therapeutic approach, although existing medications like donepezil merely relieve symptoms and have negative side effects [2]. The traditional Ayurvedic Medhya Rasayana plant Convolvulus pluricaulis (Shankhpushpi) has been extensively documented for its neuroprotective and cognitive-enhancing qualities [3, 4]. Tropane alkaloids including convoline, convolidine, convolvine, and confoline are among its phytochemical constituents and provide a viable framework for logical drug design [3]. A targeted library of derivatives based on convolvine was created and assessed as possible AChE inhibitors in this work. Human AChE (PDB ID: 4PQE) was subjected to molecular docking using AutoDock Vina [5], and interactions with important catalytic residues were examined. FT-IR, NMR, and HRMS methods were used to characterise the top-ranked molecule, which was chosen for synthesis based on docking performance. Ellman's colorimetric technique was then used to determine its inhibitory activity [6]. Strong binding affinities were shown by the docking studies, and the chosen molecule outperformed the reference medication and showed advantageous interactions inside the catalytic region. Significant AChE inhibitory action with potency comparable to the standard was confirmed by in vitro assessment. Analysis of the structure–activity relationship revealed that substitution patterns are essential for controlling physicochemical characteristics and binding affinity. These findings identify convolvine-based derivatives as promising scaffolds for the development of novel anti-Alzheimer’s agents, warranting further pharmacological and in vivo validation.
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APA 7th
Dange¹, R. T., Jadhav², S. B., & RAj, r. (2026). Docking-Guided Design and Biological Evaluation of a Lead Convolvine-Based Acetylcholinesterase Inhibitor for Alzheimer's Disease. Research Square. https://doi.org/10.21203/rs.3.rs-10890265/v1
Vancouver
Dange¹ RT, Jadhav² SB, RAj r. Docking-Guided Design and Biological Evaluation of a Lead Convolvine-Based Acetylcholinesterase Inhibitor for Alzheimer's Disease. Research Square. 2026. doi:10.21203/rs.3.rs-10890265/v1.
BibTeX
@article{dange2026-86ec91fb,
author = {Dange¹, R. T. and Jadhav², S. B. and RAj, rupali},
title = {{Docking-Guided Design and Biological Evaluation of a Lead Convolvine-Based Acetylcholinesterase Inhibitor for Alzheimer's Disease}},
journal = {Research Square},
year = {2026},
doi = {10.21203/rs.3.rs-10890265/v1},
url = {https://doi.org/10.21203/rs.3.rs-10890265/v1}
}
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Key findings
- Significant AChE inhibitory action with potency comparable to the standard was confirmed by in vitro assessment.
- Analysis of the structure–activity relationship revealed that substitution patterns are essential for controlling physicochemical characteristics and binding affinity.
- These findings identify convolvine-based derivatives as promising scaffolds for the development of novel anti-Alzheimer’s agents, warranting further pharmacological and in vivo validation.
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Study details
- Evidence strengthLow
How this study scored 16/100
Preprint — not yet peer-reviewed. It scored 21 on the same rubric, but non-peer-reviewed sources are capped at 16, so it shows as 16. Scored zero for study design, sample size, effect reported, studied in people and randomised / blinded because the record does not state it. We have no data on times cited, citations per year, impact for its field and year, cited by studies here, still being cited, senior author's track record, institution's track record and multi-centre collaboration, so those were left out: it earned 13 of the 62 points we could judge it on, which is 21 out of 100.
| Component | Points | Why |
|---|---|---|
| Journal tier | 2 / 10 | Tier 4 — not a peer-reviewed journal (Research Square) |
| Journal's citation record | 0 / 4 | Not a journal article, so the journal's record does not count |
| Study design | 0 / 12 | No study design recorded — scores zero, not guessed (not stated in the record — scored 0) |
| Strength of evidence | 1 / 5 | Rated “low” in our summary |
| Peer-review validation | 4 / 10 | Preprint — not yet peer-reviewed. Hosted on a preprint server. |
| How recent | 5 / 5 | 2026 — within 1 year(s) of the newest study here |
| Sample size | 0 / 4 | Participant count not stated — scores zero (not stated in the record — scored 0) |
| Effect reported | 0 / 3 | No effect size reported — scores zero (not stated in the record — scored 0) |
| Studied in people | 0 / 3 | Not stated whether this was studied in people — scores zero (not stated in the record — scored 0) |
| Randomised / blinded | 0 / 2 | No randomisation or blinding stated — scores zero (not stated in the record — scored 0) |
| Times cited | — / 7 | No citation count (not found in OpenAlex) — left out of this score |
| Citations per year | — / 5 | No citation count or no year — left out of this score |
| Impact for its field and year | — / 6 | No field-weighted citation impact (OpenAlex has none yet) — left out of this score |
| Cited by studies here | — / 6 | Not yet checked against this library's citation graph — left out of this score |
| Still being cited | — / 4 | No yearly citation counts — left out of this score |
| Senior author's track record | — / 4 | Senior author's record not available — left out of this score |
| Institution's track record | — / 3 | No institution listed in OpenAlex — left out of this score |
| Multi-centre collaboration | — / 3 | Institutions not listed — left out of this score |
| Indexed in PubMed | 1 / 2 | Not in PubMed, but has a DOI |
| Free to read | 0 / 2 | Behind a paywall — scores zero |
| Points | 13 / 62 | Scored on 12 of 20 parts. We have no data for the rest, so they are left out: 13 of the 62 points we could judge it on is 21 out of 100. |
| Total | 21 / 100 | Capped to 16 because this is not a peer-reviewed article. |
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